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

literature stripe

Patent stripe

patents stripe