CID 16727998

Schembl7996572

Structural Information

Molecular Formula
C30H39N5O7S
SMILES
CC1=CC=CC=C1CNC(=O)[C@@H]2C(SCN2C(=O)[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)N)NC(=O)OC)O)(C)C
InChI
InChI=1S/C30H39N5O7S/c1-18-10-8-9-13-20(18)16-32-27(39)25-30(2,3)43-17-35(25)28(40)24(37)21(14-19-11-6-5-7-12-19)33-26(38)22(15-23(31)36)34-29(41)42-4/h5-13,21-22,24-25,37H,14-17H2,1-4H3,(H2,31,36)(H,32,39)(H,33,38)(H,34,41)/t21-,22-,24-,25+/m0/s1
InChIKey
IPRKSNKHZZGOGS-OPBMBUAESA-N
Compound name
methyl N-[(2S)-4-amino-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]-1,4-dioxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

613.257 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 614.26428 241.6
[M+Na]+ 636.24622 236.9
[M-H]- 612.24972 245.8
[M+NH4]+ 631.29082 242.6
[M+K]+ 652.22016 237.1
[M+H-H2O]+ 596.25426 233.2
[M+HCOO]- 658.25520 249.5
[M+CH3COO]- 672.27085 268.3
[M+Na-2H]- 634.23167 234.3
[M]+ 613.25645 241.9
[M]- 613.25755 241.9
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