CID 16133719

Amino-[[[5-amino-6-(decylamino)-6-oxo-hexyl]amino]methyl]-dichloro-n-[3-(dimethylamino)propyl]-heptahydroxy-hexaoxo-[?]carboxamide

Structural Information

Molecular Formula
C80H92Cl2N12O18
SMILES
CCCCCCCCCCNC(=O)C(CCCCNCC1=C(C=C2[C@H](NC(=O)[C@@H]3[C@@H](C4=CC(=C(C=C4)OC5=CC6=CC(=C5O)OC7=C(C=C(C[C@@H]8C(=O)N[C@@H](C9=CC(=CC(=C9)OC4=C(C=CC(=C4)[C@H](C(=O)N8)N)O)O)C(=O)N[C@H]6C(=O)N[C@H](C4=CC(=C(C=C4)O)C2=C1O)C(=O)N3)C=C7)Cl)Cl)O)C(=O)NCCCN(C)C)O)N
InChI
InChI=1S/C80H92Cl2N12O18/c1-4-5-6-7-8-9-10-12-25-86-73(102)53(83)15-11-13-24-85-39-50-57(98)38-49-63(71(50)100)48-32-42(18-20-55(48)96)65-77(106)93-69(80(109)92-68(49)76(105)87-26-14-27-94(2)3)70(99)43-19-23-59(52(82)33-43)112-62-36-45-35-61(72(62)101)111-58-22-16-40(28-51(58)81)29-54-74(103)89-66(78(107)91-67(45)79(108)90-65)44-30-46(95)37-47(31-44)110-60-34-41(17-21-56(60)97)64(84)75(104)88-54/h16-23,28,30-38,53-54,64-70,85,95-101H,4-15,24-27,29,39,83-84H2,1-3H3,(H,86,102)(H,87,105)(H,88,104)(H,89,103)(H,90,108)(H,91,107)(H,92,109)(H,93,106)/t53?,54-,64-,65-,66+,67-,68+,69+,70-/m1/s1
InChIKey
SNBQJBBAMOXRPP-JYBAYTNUSA-N
Compound name
(1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-48-[[[5-amino-6-(decylamino)-6-oxohexyl]amino]methyl]-5,15-dichloro-N-[3-(dimethylamino)propyl]-2,26,31,44,47,49,64-heptahydroxy-21,35,38,54,56,59-hexaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46,48,50,62,65-henicosaene-52-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1578.6029 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1579.6102 304.7
[M+Na]+ 1601.5921 317.8
[M-H]- 1577.5956 303.9
[M+NH4]+ 1596.6367 308.0
[M+K]+ 1617.5661 300.4
[M+H-H2O]+ 1561.6002 295.4
[M+HCOO]- 1623.6011 308.0
[M+CH3COO]- 1637.6168 308.8
[M+Na-2H]- 1599.5776 313.8
[M]+ 1578.6024 318.6
[M]- 1578.6034 318.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.