CID 485975

(4r)-3-[(2s,3s)-3-[[(2s)-2-[[(2s)-2-acetamido-3-phenyl-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
C38H54N6O8S
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=CC=CC=C3)NC(=O)C
InChI
InChI=1S/C38H54N6O8S/c1-22(2)29(41-33(47)28(39-24(5)45)20-26-17-13-10-14-18-26)34(48)40-27(19-25-15-11-9-12-16-25)31(46)37(51)44-21-53-38(6,7)32(44)36(50)42-35(49)30(23(3)4)43-52-8/h9-18,22-23,27-32,43,46H,19-21H2,1-8H3,(H,39,45)(H,40,48)(H,41,47)(H,42,49,50)/t27-,28-,29-,30-,31-,32+/m0/s1
InChIKey
MBDLXEPRFVVEPM-VRBLGLBQSA-N
Compound name
(4R)-3-[(2S,3S)-3-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]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

754.3724 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 755.37968 262.1
[M+Na]+ 777.36162 266.3
[M-H]- 753.36512 268.4
[M+NH4]+ 772.40622 267.1
[M+K]+ 793.33556 258.3
[M+H-H2O]+ 737.36966 240.8
[M+HCOO]- 799.37060 267.8
[M+CH3COO]- 813.38625 298.5
[M+Na-2H]- 775.34707 293.9
[M]+ 754.37185 309.1
[M]- 754.37295 309.1
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.