CID 16727996

Schembl7992856

Structural Information

Molecular Formula
C29H40N4O6S2
SMILES
CC[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](C(=O)N2CSC([C@H]2C(=O)NCC3=CC=CC=C3C)(C)C)O)NS(=O)(=O)C
InChI
InChI=1S/C29H40N4O6S2/c1-6-22(32-41(5,38)39)26(35)31-23(16-20-13-8-7-9-14-20)24(34)28(37)33-18-40-29(3,4)25(33)27(36)30-17-21-15-11-10-12-19(21)2/h7-15,22-25,32,34H,6,16-18H2,1-5H3,(H,30,36)(H,31,35)/t22-,23-,24-,25+/m0/s1
InChIKey
DZQYIAIIQJDQCT-OJJQZRKESA-N
Compound name
(4R)-3-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methanesulfonamido)butanoyl]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

604.23895 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.24623 236.9
[M+Na]+ 627.22817 234.0
[M-H]- 603.23167 240.6
[M+NH4]+ 622.27277 239.4
[M+K]+ 643.20211 231.0
[M+H-H2O]+ 587.23621 229.7
[M+HCOO]- 649.23715 239.6
[M+CH3COO]- 663.25280 260.9
[M+Na-2H]- 625.21362 234.0
[M]+ 604.23840 238.9
[M]- 604.23950 238.9
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

patents stripe