CID 455831

Chembl78225

Structural Information

Molecular Formula
C27H40N4O7
SMILES
CC(C)(C)NC(=O)N(CC1=C(C(=CC=C1)O)O)CC(CN(CC2=C(C(=CC=C2)O)O)C(=O)NC(C)(C)C)O
InChI
InChI=1S/C27H40N4O7/c1-26(2,3)28-24(37)30(13-17-9-7-11-20(33)22(17)35)15-19(32)16-31(25(38)29-27(4,5)6)14-18-10-8-12-21(34)23(18)36/h7-12,19,32-36H,13-16H2,1-6H3,(H,28,37)(H,29,38)
InChIKey
NRVPQHJWJLMWJA-UHFFFAOYSA-N
Compound name
3-tert-butyl-1-[3-[tert-butylcarbamoyl-[(2,3-dihydroxyphenyl)methyl]amino]-2-hydroxypropyl]-1-[(2,3-dihydroxyphenyl)methyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

532.2897 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.29698 226.7
[M+Na]+ 555.27892 225.0
[M-H]- 531.28242 228.6
[M+NH4]+ 550.32352 228.8
[M+K]+ 571.25286 226.5
[M+H-H2O]+ 515.28696 218.1
[M+HCOO]- 577.28790 239.7
[M+CH3COO]- 591.30355 255.6
[M+Na-2H]- 553.26437 224.0
[M]+ 532.28915 227.3
[M]- 532.29025 227.3
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.