CID 485972

(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]-5,5-dimethyl-thiazolidine-4-carboxamide

Structural Information

Molecular Formula
C40H55N7O8S
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)(C)C)O)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)C
InChI
InChI=1S/C40H55N7O8S/c1-22(2)31(44-35(50)30(42-24(5)48)19-26-20-41-28-17-13-12-16-27(26)28)36(51)43-29(18-25-14-10-9-11-15-25)33(49)39(54)47-21-56-40(6,7)34(47)38(53)45-37(52)32(23(3)4)46-55-8/h9-17,20,22-23,29-34,41,46,49H,18-19,21H2,1-8H3,(H,42,48)(H,43,51)(H,44,50)(H,45,52,53)/t29-,30-,31-,32-,33-,34+/m0/s1
InChIKey
NVYKPHUWPLAPLD-SKYWUHBASA-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]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

793.3833 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 794.39058 265.4
[M+Na]+ 816.37252 270.4
[M-H]- 792.37602 271.4
[M+NH4]+ 811.41712 270.6
[M+K]+ 832.34646 265.2
[M+H-H2O]+ 776.38056 243.8
[M+HCOO]- 838.38150 271.1
[M+CH3COO]- 852.39715 302.7
[M+Na-2H]- 814.35797 291.2
[M]+ 793.38275 313.6
[M]- 793.38385 313.6
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.