CID 6481901

Carbamic acid, [(1s,2s,4r)-2-hydroxy-5-[[(1s)-2-[(2-hydroxyethyl)amino]-2-oxo-1-phenylethyl]amino]-5-oxo-1-(phenylmethyl)-4-[(phenylthio)methyl]pentyl]-, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C34H43N3O6S
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@@H](CSC2=CC=CC=C2)C(=O)N[C@@H](C3=CC=CC=C3)C(=O)NCCO)O
InChI
InChI=1S/C34H43N3O6S/c1-34(2,3)43-33(42)36-28(21-24-13-7-4-8-14-24)29(39)22-26(23-44-27-17-11-6-12-18-27)31(40)37-30(32(41)35-19-20-38)25-15-9-5-10-16-25/h4-18,26,28-30,38-39H,19-23H2,1-3H3,(H,35,41)(H,36,42)(H,37,40)/t26-,28-,29-,30-/m0/s1
InChIKey
XEEVQISENWJFBV-SYKYGTKKSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S)-2-(2-hydroxyethylamino)-2-oxo-1-phenylethyl]amino]-6-oxo-1-phenyl-5-(phenylsulfanylmethyl)hexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

621.28723 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 622.29451 246.7
[M+Na]+ 644.27645 239.7
[M-H]- 620.27995 249.7
[M+NH4]+ 639.32105 244.3
[M+K]+ 660.25039 237.4
[M+H-H2O]+ 604.28449 235.8
[M+HCOO]- 666.28543 253.7
[M+CH3COO]- 680.30108 264.0
[M+Na-2H]- 642.26190 242.5
[M]+ 621.28668 247.5
[M]- 621.28778 247.5
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.