CID 16727988

Schembl7991236

Structural Information

Molecular Formula
C30H40N4O6S
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)NC(=O)OC
InChI
InChI=1S/C30H40N4O6S/c1-6-22(33-29(39)40-5)26(36)32-23(16-20-13-8-7-9-14-20)24(35)28(38)34-18-41-30(3,4)25(34)27(37)31-17-21-15-11-10-12-19(21)2/h7-15,22-25,35H,6,16-18H2,1-5H3,(H,31,37)(H,32,36)(H,33,39)/t22-,23-,24-,25+/m0/s1
InChIKey
JZFSULQHJOSERX-OJJQZRKESA-N
Compound name
methyl N-[(2S)-1-[[(2S,3S)-4-[(4R)-5,5-dimethyl-4-[(2-methylphenyl)methylcarbamoyl]-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

584.26685 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.27413 238.6
[M+Na]+ 607.25607 235.3
[M-H]- 583.25957 243.4
[M+NH4]+ 602.30067 241.8
[M+K]+ 623.23001 234.2
[M+H-H2O]+ 567.26411 230.1
[M+HCOO]- 629.26505 246.8
[M+CH3COO]- 643.28070 260.6
[M+Na-2H]- 605.24152 231.2
[M]+ 584.26630 240.4
[M]- 584.26740 240.4
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