CID 470589

Chembl5270344

Structural Information

Molecular Formula
C30H39N5O7S
SMILES
CC(C)(C)NC(=O)[C@@H]1CSCN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)OCC3=CC=CC=C3)O
InChI
InChI=1S/C30H39N5O7S/c1-30(2,3)34-27(39)23-17-43-18-35(23)28(40)25(37)21(14-19-10-6-4-7-11-19)32-26(38)22(15-24(31)36)33-29(41)42-16-20-12-8-5-9-13-20/h4-13,21-23,25,37H,14-18H2,1-3H3,(H2,31,36)(H,32,38)(H,33,41)(H,34,39)/t21-,22-,23-,25-/m0/s1
InChIKey
NRPPNKRWJBBAOK-LCXINAFSSA-N
Compound name
benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(4R)-4-(tert-butylcarbamoyl)-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

3
References

0
Patents

613.257 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 614.26428 239.5
[M+Na]+ 636.24622 232.5
[M-H]- 612.24972 243.3
[M+NH4]+ 631.29082 238.2
[M+K]+ 652.22016 232.9
[M+H-H2O]+ 596.25426 230.1
[M+HCOO]- 658.25520 246.2
[M+CH3COO]- 672.27085 265.7
[M+Na-2H]- 634.23167 233.5
[M]+ 613.25645 237.9
[M]- 613.25755 237.9
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

No patent data available for this compound.