CID 485973

(4r)-3-[(2s,3s)-3-[[(2s)-2-[[(2s)-2-acetamido-3-(1h-indol-3-yl)propanoyl]amino]-3-methyl-butanoyl]amino]-2-hydroxy-4-phenyl-butanoyl]-n-[(2s)-2-(methoxyamino)-3-methyl-butanoyl]thiazolidine-4-carboxamide

Structural Information

Molecular Formula
C38H51N7O8S
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](C(=O)N2CSC[C@H]2C(=O)NC(=O)[C@H](C(C)C)NOC)O)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)C
InChI
InChI=1S/C38H51N7O8S/c1-21(2)31(42-34(48)29(40-23(5)46)17-25-18-39-27-15-11-10-14-26(25)27)36(50)41-28(16-24-12-8-7-9-13-24)33(47)38(52)45-20-54-19-30(45)35(49)43-37(51)32(22(3)4)44-53-6/h7-15,18,21-22,28-33,39,44,47H,16-17,19-20H2,1-6H3,(H,40,46)(H,41,50)(H,42,48)(H,43,49,51)/t28-,29-,30-,31-,32-,33-/m0/s1
InChIKey
SUKAEJFASJNEJT-FSJACQRISA-N
Compound name
(4R)-3-[(2S,3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-N-[(2S)-2-(methoxyamino)-3-methylbutanoyl]-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

765.352 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 766.35928 264.9
[M+Na]+ 788.34122 269.0
[M-H]- 764.34472 270.1
[M+NH4]+ 783.38582 269.7
[M+K]+ 804.31516 265.9
[M+H-H2O]+ 748.34926 242.8
[M+HCOO]- 810.35020 270.1
[M+CH3COO]- 824.36585 297.0
[M+Na-2H]- 786.32667 289.2
[M]+ 765.35145 312.5
[M]- 765.35255 312.5
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

No patent data available for this compound.