CID 481962

[1s-[1r*,2s*92s*,3r*)]]-[3-[[3-[[(2-formyl-2,3-dihydro-1-isoindol-1-yl0carbonyl]amino-2-hydroxy-4-phenylbutyl]amino]-2-hydroxy-1(phenylmethyl)propyl]carbamic acid, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C35H44N4O6
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)C3C4=CC=CC=C4CN3C=O)O)O
InChI
InChI=1S/C35H44N4O6/c1-35(2,3)45-34(44)38-29(19-25-14-8-5-9-15-25)31(42)21-36-20-30(41)28(18-24-12-6-4-7-13-24)37-33(43)32-27-17-11-10-16-26(27)22-39(32)23-40/h4-17,23,28-32,36,41-42H,18-22H2,1-3H3,(H,37,43)(H,38,44)/t28-,29-,30+,31+,32?/m0/s1
InChIKey
XHXBASVPXBZCCW-MRMSNVIASA-N
Compound name
tert-butyl N-[(2S,3R)-4-[[(2R,3S)-3-[(2-formyl-1,3-dihydroisoindole-1-carbonyl)amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

616.3261 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.33338 244.3
[M+Na]+ 639.31532 238.7
[M-H]- 615.31882 248.5
[M+NH4]+ 634.35992 243.4
[M+K]+ 655.28926 237.1
[M+H-H2O]+ 599.32336 233.9
[M+HCOO]- 661.32430 254.5
[M+CH3COO]- 675.33995 267.0
[M+Na-2H]- 637.30077 240.3
[M]+ 616.32555 243.5
[M]- 616.32665 243.5
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.