CID 481905

[2s-(2r*,2r*)]-[[(phenylmethyl)-imino]bis[2-hydroxy-4-phenyl-3,1-butanediyl]]bis-carbamic acid, bis(1,1-dimethylethyl) ester

Structural Information

Molecular Formula
C37H51N3O6
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)C(CN(CC2=CC=CC=C2)CC([C@H](CC3=CC=CC=C3)NC(=O)OC(C)(C)C)O)O
InChI
InChI=1S/C37H51N3O6/c1-36(2,3)45-34(43)38-30(22-27-16-10-7-11-17-27)32(41)25-40(24-29-20-14-9-15-21-29)26-33(42)31(23-28-18-12-8-13-19-28)39-35(44)46-37(4,5)6/h7-21,30-33,41-42H,22-26H2,1-6H3,(H,38,43)(H,39,44)/t30-,31-,32?,33?/m0/s1
InChIKey
SSTGBCJSLFNKHD-KEANYWJXSA-N
Compound name
tert-butyl N-[(2S)-4-[benzyl-[(3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

633.3778 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 634.38508 253.0
[M+Na]+ 656.36702 245.7
[M-H]- 632.37052 257.8
[M+NH4]+ 651.41162 250.6
[M+K]+ 672.34096 246.4
[M+H-H2O]+ 616.37506 241.8
[M+HCOO]- 678.37600 263.7
[M+CH3COO]- 692.39165 271.6
[M+Na-2H]- 654.35247 249.2
[M]+ 633.37725 254.5
[M]- 633.37835 254.5
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.