CID 481968

[2-hydroxy-1-(3-pyridyl)ethyl] 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
C33H44N4O7
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)OC(CO)C3=CN=CC=C3)O)O
InChI
InChI=1S/C33H44N4O7/c1-33(2,3)44-32(42)37-27(18-24-13-8-5-9-14-24)29(40)21-35-20-28(39)26(17-23-11-6-4-7-12-23)36-31(41)43-30(22-38)25-15-10-16-34-19-25/h4-16,19,26-30,35,38-40H,17-18,20-22H2,1-3H3,(H,36,41)(H,37,42)/t26-,27-,28+,29+,30?/m0/s1
InChIKey
QMARAPXBMVKJJL-QDCNIROOSA-N
Compound name
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-hydroxy-1-pyridin-3-ylethoxy)carbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

608.321 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.32828 240.6
[M+Na]+ 631.31022 233.3
[M-H]- 607.31372 242.1
[M+NH4]+ 626.35482 236.3
[M+K]+ 647.28416 233.3
[M+H-H2O]+ 591.31826 228.9
[M+HCOO]- 653.31920 250.3
[M+CH3COO]- 667.33485 261.8
[M+Na-2H]- 629.29567 237.6
[M]+ 608.32045 239.6
[M]- 608.32155 239.6
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.