CID 482033

(1,1-dioxothiolan-3-yl) n-[(1s,2r)-1-benzyl-3-[[(2r,3s)-3-(tert-butoxycarbonylamino)-2-hydroxy-4-phenyl-butyl]amino]-2-hydroxy-propyl]carbamate

Structural Information

Molecular Formula
C30H43N3O8S
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNC[C@H]([C@H](CC2=CC=CC=C2)NC(=O)OC3CCS(=O)(=O)C3)O)O
InChI
InChI=1S/C30H43N3O8S/c1-30(2,3)41-29(37)33-25(17-22-12-8-5-9-13-22)27(35)19-31-18-26(34)24(16-21-10-6-4-7-11-21)32-28(36)40-23-14-15-42(38,39)20-23/h4-13,23-27,31,34-35H,14-20H2,1-3H3,(H,32,36)(H,33,37)/t23?,24-,25-,26+,27+/m0/s1
InChIKey
HRIMLVPSPNSAER-RKUYZONPSA-N
Compound name
tert-butyl N-[(2S,3R)-4-[[(2R,3S)-3-[(1,1-dioxothiolan-3-yl)oxycarbonylamino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

605.2771 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 606.28438 239.1
[M+Na]+ 628.26632 233.5
[M-H]- 604.26982 242.8
[M+NH4]+ 623.31092 241.4
[M+K]+ 644.24026 233.5
[M+H-H2O]+ 588.27436 231.2
[M+HCOO]- 650.27530 246.8
[M+CH3COO]- 664.29095 257.4
[M+Na-2H]- 626.25177 236.0
[M]+ 605.27655 240.6
[M]- 605.27765 240.6
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.