CID 455830

Chembl306322

Structural Information

Molecular Formula
C27H40N4O5
SMILES
CC(C)(C)NC(=O)N(CC1=CC(=CC=C1)O)CC(CN(CC2=CC(=CC=C2)O)C(=O)NC(C)(C)C)O
InChI
InChI=1S/C27H40N4O5/c1-26(2,3)28-24(35)30(15-19-9-7-11-21(32)13-19)17-23(34)18-31(25(36)29-27(4,5)6)16-20-10-8-12-22(33)14-20/h7-14,23,32-34H,15-18H2,1-6H3,(H,28,35)(H,29,36)
InChIKey
LPZVSWQHUWCHDG-UHFFFAOYSA-N
Compound name
3-tert-butyl-1-[3-[tert-butylcarbamoyl-[(3-hydroxyphenyl)methyl]amino]-2-hydroxypropyl]-1-[(3-hydroxyphenyl)methyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

500.29987 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.30715 222.3
[M+Na]+ 523.28909 220.5
[M-H]- 499.29259 226.3
[M+NH4]+ 518.33369 226.8
[M+K]+ 539.26303 220.9
[M+H-H2O]+ 483.29713 213.2
[M+HCOO]- 545.29807 238.1
[M+CH3COO]- 559.31372 251.8
[M+Na-2H]- 521.27454 221.1
[M]+ 500.29932 223.1
[M]- 500.30042 223.1
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.