CID 3011024

Schembl7270738

Structural Information

Molecular Formula
C34H42N4O7
SMILES
CC(C)(C)OC(=O)NC(CC1=CC=CC=C1)C(C(CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)OCC3=CC=CC=C3)O
InChI
InChI=1S/C34H42N4O7/c1-34(2,3)45-33(43)37-27(20-24-15-9-5-10-16-24)30(40)26(19-23-13-7-4-8-14-23)36-31(41)28(21-29(35)39)38-32(42)44-22-25-17-11-6-12-18-25/h4-18,26-28,30,40H,19-22H2,1-3H3,(H2,35,39)(H,36,41)(H,37,43)(H,38,42)/t26?,27?,28-,30?/m0/s1
InChIKey
OFPUYQBCXOWLTJ-YVWUVWRGSA-N
Compound name
benzyl N-[(2S)-4-amino-1-[[3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,5-diphenylpentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

618.30536 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.31264 245.5
[M+Na]+ 641.29458 238.2
[M-H]- 617.29808 250.1
[M+NH4]+ 636.33918 242.6
[M+K]+ 657.26852 239.4
[M+H-H2O]+ 601.30262 233.9
[M+HCOO]- 663.30356 258.8
[M+CH3COO]- 677.31921 269.9
[M+Na-2H]- 639.28003 240.7
[M]+ 618.30481 244.2
[M]- 618.30591 244.2
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

patents stripe