CID 22899299

Ns00116766

Structural Information

Molecular Formula
C30H42N4O4
SMILES
CC(C)(C)NC(=O)C1CNCCN1CC(CC(CC2=CC=CC=C2)C(=O)NC3C(CC4=CC=CC=C34)O)O
InChI
InChI=1S/C30H42N4O4/c1-30(2,3)33-29(38)25-18-31-13-14-34(25)19-23(35)16-22(15-20-9-5-4-6-10-20)28(37)32-27-24-12-8-7-11-21(24)17-26(27)36/h4-12,22-23,25-27,31,35-36H,13-19H2,1-3H3,(H,32,37)(H,33,38)
InChIKey
MKMGKCALCCOODL-UHFFFAOYSA-N
Compound name
1-[4-benzyl-2-hydroxy-5-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-5-oxopentyl]-N-tert-butylpiperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

110
Patents

522.3206 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.32788 225.0
[M+Na]+ 545.30982 221.3
[M-H]- 521.31332 226.6
[M+NH4]+ 540.35442 227.0
[M+K]+ 561.28376 216.8
[M+H-H2O]+ 505.31786 215.4
[M+HCOO]- 567.31880 230.4
[M+CH3COO]- 581.33445 246.0
[M+Na-2H]- 543.29527 220.0
[M]+ 522.32005 217.6
[M]- 522.32115 217.6
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.