CID 89983570

957-013-8

Structural Information

Molecular Formula
C73H97N11O22
SMILES
CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)OC(=O)OCC5=CC=C(C=C5)NC(=O)[C@H](CCCCN)NC(=O)COCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCN6C=C(N=N6)CNC(=O)C7CCC(CC7)CN8C(=O)C=CC8=O)C2=NC9=C1C=C(C=C9)O
InChI
InChI=1S/C73H97N11O22/c1-3-55-56-39-54(85)16-17-60(56)79-67-57(55)44-83-62(67)40-59-58(70(83)92)46-104-71(93)73(59,4-2)106-72(94)105-45-50-10-14-52(15-11-50)77-69(91)61(7-5-6-20-74)78-64(87)48-103-47-63(86)75-21-23-95-25-27-97-29-31-99-33-35-101-37-38-102-36-34-100-32-30-98-28-26-96-24-22-82-43-53(80-81-82)41-76-68(90)51-12-8-49(9-13-51)42-84-65(88)18-19-66(84)89/h10-11,14-19,39-40,43,49,51,61,85H,3-9,12-13,20-38,41-42,44-48,74H2,1-2H3,(H,75,86)(H,76,90)(H,77,91)(H,78,87)/t49?,51?,61-,73-/m0/s1
InChIKey
CMVRBCDBISKHME-URBSQPMJSA-N
Compound name
[4-[[(2S)-6-amino-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl [(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

445
Patents

1479.6809 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1480.6882 350.5
[M+Na]+ 1502.6701 352.1
[M-H]- 1478.6736 348.0
[M+NH4]+ 1497.7147 350.4
[M+K]+ 1518.6441 346.1
[M+H-H2O]+ 1462.6782 331.0
[M+HCOO]- 1524.6791 349.1
[M+CH3COO]- 1538.6948 349.8
[M+Na-2H]- 1500.6556 361.2
[M]+ 1479.6804 368.4
[M]- 1479.6814 368.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe