CID 485977

(4r)-3-[(2s,3s)-3-[[(2s)-2-[[(2s)-2-acetamidopropanoyl]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
C32H50N6O8S
SMILES
C[C@@H](C(=O)N[C@@H](C(C)C)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
InChI
InChI=1S/C32H50N6O8S/c1-17(2)23(35-27(41)19(5)33-20(6)39)28(42)34-22(15-21-13-11-10-12-14-21)25(40)31(45)38-16-47-32(7,8)26(38)30(44)36-29(43)24(18(3)4)37-46-9/h10-14,17-19,22-26,37,40H,15-16H2,1-9H3,(H,33,39)(H,34,42)(H,35,41)(H,36,43,44)/t19-,22-,23-,24-,25-,26+/m0/s1
InChIKey
OLFWZBTTXBEDGH-HQQTUDOKSA-N
Compound name
(4R)-3-[(2S,3S)-3-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]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

678.34106 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.34834 246.2
[M+Na]+ 701.33028 249.2
[M-H]- 677.33378 251.4
[M+NH4]+ 696.37488 250.5
[M+K]+ 717.30422 242.2
[M+H-H2O]+ 661.33832 226.6
[M+HCOO]- 723.33926 251.6
[M+CH3COO]- 737.35491 286.2
[M+Na-2H]- 699.31573 277.9
[M]+ 678.34051 289.0
[M]- 678.34161 289.0
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.