CID 16133725

Dichloro-[(decylamino)methyl]-[[(2s)-2,6-diaminohexanoyl]amino]-heptahydroxy-n-methyl-hexaoxo-[?]carboxamide

Structural Information

Molecular Formula
C76H83Cl2N11O18
SMILES
CCCCCCCCCCNCC1=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)NC(=O)[C@H](CCCCN)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)NC)O
InChI
InChI=1S/C76H83Cl2N11O18/c1-3-4-5-6-7-8-9-12-23-82-35-46-53(93)34-45-59(67(46)95)44-28-37(15-18-51(44)91)60-73(101)89-65(76(104)88-64(45)71(99)81-2)66(94)39-17-21-55(48(78)29-39)107-58-32-41-31-57(68(58)96)106-54-20-14-36(24-47(54)77)25-50-70(98)85-62(74(102)87-63(41)75(103)86-60)40-26-42(90)33-43(27-40)105-56-30-38(16-19-52(56)92)61(72(100)83-50)84-69(97)49(80)13-10-11-22-79/h14-21,24,26-34,49-50,60-66,82,90-96H,3-13,22-23,25,35,79-80H2,1-2H3,(H,81,99)(H,83,100)(H,84,97)(H,85,98)(H,86,103)(H,87,102)(H,88,104)(H,89,101)/t49-,50+,60+,61+,62-,63+,64-,65-,66+/m0/s1
InChIKey
OPPWGWJQBIUCED-SVBDPITFSA-N
Compound name
(1S,2R,19R,22R,34S,37R,40R,52S)-5,15-dichloro-48-[(decylamino)methyl]-22-[[(2S)-2,6-diaminohexanoyl]amino]-2,26,31,44,47,49,64-heptahydroxy-N-methyl-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

1507.5294 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1508.5367 301.2
[M+Na]+ 1530.5186 314.7
[M-H]- 1506.5221 300.2
[M+NH4]+ 1525.5632 304.6
[M+K]+ 1546.4926 297.0
[M+H-H2O]+ 1490.5267 292.2
[M+HCOO]- 1552.5276 304.7
[M+CH3COO]- 1566.5433 305.6
[M+Na-2H]- 1528.5041 309.1
[M]+ 1507.5289 315.1
[M]- 1507.5299 315.1
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.