CID 482001

[s-[1r*,2s*,(2s*,3r*)]-[2,2-dimethyl-1-[[[3-[[3-(1,1-dimethylethoxy)carbonyl]-amino]-2-hydroxy-4-phenylbutyl]amino]-2-hydroxy-1-(phenylmethyl)propyl]amino]carbonyl]propyl]-methylcarbamic acid, methyl ester

Structural Information

Molecular Formula
C34H52N4O7
SMILES
CC(C)(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNC[C@H]([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O)O)N(C)C(=O)OC
InChI
InChI=1S/C34H52N4O7/c1-33(2,3)29(38(7)32(43)44-8)30(41)36-25(19-23-15-11-9-12-16-23)27(39)21-35-22-28(40)26(20-24-17-13-10-14-18-24)37-31(42)45-34(4,5)6/h9-18,25-29,35,39-40H,19-22H2,1-8H3,(H,36,41)(H,37,42)/t25-,26-,27+,28+,29+/m0/s1
InChIKey
CTVRYHDYSCZFJV-MUPNWXRXSA-N
Compound name
methyl N-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-N-methylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

628.3836 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.39088 250.7
[M+Na]+ 651.37282 242.8
[M-H]- 627.37632 238.0
[M+NH4]+ 646.41742 237.3
[M+K]+ 667.34676 246.5
[M+H-H2O]+ 611.38086 241.0
[M+HCOO]- 673.38180 219.7
[M+CH3COO]- 687.39745 274.9
[M+Na-2H]- 649.35827 244.7
[M]+ 628.38305 219.4
[M]- 628.38415 219.4
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.