CID 481904

[1s-[1r*,2s*(3r*)]]-[3-[[3-[[(1,1-dimethylethoxy)carbonyl]amino]-2-oxo-4-phenylbutyl]amino]-2-hydroxy-1-(phenylmethyl)propyl]carbamic acid, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C30H43N3O6
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNCC(=O)[C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C30H43N3O6/c1-29(2,3)38-27(36)32-23(17-21-13-9-7-10-14-21)25(34)19-31-20-26(35)24(18-22-15-11-8-12-16-22)33-28(37)39-30(4,5)6/h7-16,23-25,31,34H,17-20H2,1-6H3,(H,32,36)(H,33,37)/t23-,24-,25+/m0/s1
InChIKey
ANTIJRZVGGMELR-CCDWMCETSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

541.3152 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.32248 232.3
[M+Na]+ 564.30442 228.0
[M-H]- 540.30792 235.0
[M+NH4]+ 559.34902 234.5
[M+K]+ 580.27836 228.2
[M+H-H2O]+ 524.31246 222.7
[M+HCOO]- 586.31340 245.5
[M+CH3COO]- 600.32905 254.4
[M+Na-2H]- 562.28987 229.7
[M]+ 541.31465 234.1
[M]- 541.31575 234.1
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.