CID 101920482

2-[4-[[tert-butyl-(3,5-dimethylbenzoyl)amino]carbamoyl]phenyl]acetic acid

Structural Information

Molecular Formula
C22H26N2O4
SMILES
CC1=CC(=CC(=C1)C(=O)N(C(C)(C)C)NC(=O)C2=CC=C(C=C2)CC(=O)O)C
InChI
InChI=1S/C22H26N2O4/c1-14-10-15(2)12-18(11-14)21(28)24(22(3,4)5)23-20(27)17-8-6-16(7-9-17)13-19(25)26/h6-12H,13H2,1-5H3,(H,23,27)(H,25,26)
InChIKey
QWBPAVBETVFMQN-UHFFFAOYSA-N
Compound name
2-[4-[[tert-butyl-(3,5-dimethylbenzoyl)amino]carbamoyl]phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

382.18927 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.19655 192.3
[M+Na]+ 405.17849 196.3
[M-H]- 381.18199 198.9
[M+NH4]+ 400.22309 203.3
[M+K]+ 421.15243 194.6
[M+H-H2O]+ 365.18653 184.0
[M+HCOO]- 427.18747 211.8
[M+CH3COO]- 441.20312 226.9
[M+Na-2H]- 403.16394 191.3
[M]+ 382.18872 194.3
[M]- 382.18982 194.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.