CID 473592

Ro31-8458

Structural Information

Molecular Formula
C30H41N5O6S
SMILES
CC(C)(C)NC(=O)[C@@H]1CSCN1C[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/C30H41N5O6S/c1-30(2,3)34-28(39)24-18-42-19-35(24)16-25(36)22(14-20-10-6-4-7-11-20)32-27(38)23(15-26(31)37)33-29(40)41-17-21-12-8-5-9-13-21/h4-13,22-25,36H,14-19H2,1-3H3,(H2,31,37)(H,32,38)(H,33,40)(H,34,39)/t22-,23-,24-,25+/m0/s1
InChIKey
BWLPGRRDAWVDGO-OJJQZRKESA-N
Compound name
benzyl N-[(2S)-4-amino-1-[[(2S,3R)-4-[(4R)-4-(tert-butylcarbamoyl)-1,3-thiazolidin-3-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

599.2778 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 600.28508 238.0
[M+Na]+ 622.26702 231.4
[M-H]- 598.27052 241.7
[M+NH4]+ 617.31162 237.5
[M+K]+ 638.24096 230.7
[M+H-H2O]+ 582.27506 228.3
[M+HCOO]- 644.27600 245.4
[M+CH3COO]- 658.29165 263.8
[M+Na-2H]- 620.25247 232.4
[M]+ 599.27725 236.4
[M]- 599.27835 236.4
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

No patent data available for this compound.