CID 16727991

Schembl7996450

Structural Information

Molecular Formula
C32H44N4O6S
SMILES
CC1=CC=CC=C1CNC(=O)[C@@H]2C(SCN2C(=O)[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)C)NC(=O)COC)O)(C)C
InChI
InChI=1S/C32H44N4O6S/c1-20(2)26(35-25(37)18-42-6)29(39)34-24(16-22-13-8-7-9-14-22)27(38)31(41)36-19-43-32(4,5)28(36)30(40)33-17-23-15-11-10-12-21(23)3/h7-15,20,24,26-28,38H,16-19H2,1-6H3,(H,33,40)(H,34,39)(H,35,37)/t24-,26-,27-,28+/m0/s1
InChIKey
AHGKUAZCCLQDPO-KZZMTEEBSA-N
Compound name
(4R)-3-[(2S,3S)-2-hydroxy-3-[[(2S)-2-[(2-methoxyacetyl)amino]-3-methylbutanoyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

612.29816 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.30544 245.4
[M+Na]+ 635.28738 240.9
[M-H]- 611.29088 249.9
[M+NH4]+ 630.33198 247.3
[M+K]+ 651.26132 240.3
[M+H-H2O]+ 595.29542 237.1
[M+HCOO]- 657.29636 252.0
[M+CH3COO]- 671.31201 267.6
[M+Na-2H]- 633.27283 236.5
[M]+ 612.29761 247.5
[M]- 612.29871 247.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.