CID 481979

[r-(r*,s*)]-[iminobis[2-hydroxy-1-(phenylmethyl)-3,1-propanediyl)biscarbamic acid, (1h-benzimidazol-2-yl)methyl 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C34H43N5O6
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)OCC3=NC4=CC=CC=C4N3)O)O
InChI
InChI=1S/C34H43N5O6/c1-34(2,3)45-33(43)39-28(19-24-14-8-5-9-15-24)30(41)21-35-20-29(40)27(18-23-12-6-4-7-13-23)38-32(42)44-22-31-36-25-16-10-11-17-26(25)37-31/h4-17,27-30,35,40-41H,18-22H2,1-3H3,(H,36,37)(H,38,42)(H,39,43)/t27-,28-,29+,30+/m0/s1
InChIKey
XTAKDRWMBJQXGB-VZNYXHRGSA-N
Compound name
tert-butyl N-[(2S,3R)-4-[[(2R,3S)-3-(1H-benzimidazol-2-ylmethoxycarbonylamino)-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

617.32135 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 618.32863 240.3
[M+Na]+ 640.31057 235.3
[M-H]- 616.31407 243.0
[M+NH4]+ 635.35517 237.5
[M+K]+ 656.28451 233.5
[M+H-H2O]+ 600.31861 229.3
[M+HCOO]- 662.31955 250.9
[M+CH3COO]- 676.33520 262.6
[M+Na-2H]- 638.29602 239.7
[M]+ 617.32080 240.9
[M]- 617.32190 240.9
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.