CID 16133721

Amino-dichloro-[[decyl-[(2s)-2,6-diaminohexanoyl]amino]methyl]-n-[3-(dimethylamino)propyl]-heptahydroxy-hexaoxo-[?]carboxamide

Structural Information

Molecular Formula
C80H92Cl2N12O18
SMILES
CCCCCCCCCCN(CC1=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)C(=O)[C@H](CCCCN)N
InChI
InChI=1S/C80H92Cl2N12O18/c1-4-5-6-7-8-9-10-13-27-94(80(109)53(84)15-11-12-24-83)39-50-57(98)38-49-63(71(50)100)48-32-42(18-20-55(48)96)65-76(105)92-69(79(108)91-68(49)75(104)86-25-14-26-93(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)29-54-73(102)88-66(77(106)90-67(45)78(107)89-65)44-30-46(95)37-47(31-44)110-60-34-41(17-21-56(60)97)64(85)74(103)87-54/h16-23,28,30-38,53-54,64-70,95-101H,4-15,24-27,29,39,83-85H2,1-3H3,(H,86,104)(H,87,103)(H,88,102)(H,89,107)(H,90,106)(H,91,108)(H,92,105)/t53-,54+,64+,65+,66-,67+,68-,69-,70+/m0/s1
InChIKey
GQQSJOAWUGHIAU-RXCBLSINSA-N
Compound name
(1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-5,15-dichloro-48-[[decyl-[(2S)-2,6-diaminohexanoyl]amino]methyl]-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

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1579.6102 305.4
[M+Na]+ 1601.5921 318.4
[M-H]- 1577.5956 304.8
[M+NH4]+ 1596.6367 308.7
[M+K]+ 1617.5661 300.9
[M+H-H2O]+ 1561.6002 296.0
[M+HCOO]- 1623.6011 308.8
[M+CH3COO]- 1637.6168 309.5
[M+Na-2H]- 1599.5776 314.7
[M]+ 1578.6024 319.8
[M]- 1578.6034 319.8
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.