CID 9863791

5-(3-carbamoylbenzyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-4-carboxylic acid

Structural Information

Molecular Formula
C22H22N2O3
SMILES
C1CCC2=C(CC1)N(C3=C2C=CC=C3C(=O)O)CC4=CC(=CC=C4)C(=O)N
InChI
InChI=1S/C22H22N2O3/c23-21(25)15-7-4-6-14(12-15)13-24-19-11-3-1-2-8-16(19)17-9-5-10-18(20(17)24)22(26)27/h4-7,9-10,12H,1-3,8,11,13H2,(H2,23,25)(H,26,27)
InChIKey
GKBQRPKZHUFGOB-UHFFFAOYSA-N
Compound name
5-[(3-carbamoylphenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

16
Patents

362.16306 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.170336 186.7
[M+Na]+ 385.152278 192.4
[M-H]- 361.155784 193.7
[M+NH4]+ 380.196883 199.7
[M+K]+ 401.126218 191.1
[M+H-H2O]+ 345.160320 179.9
[M+HCOO]- 407.161261 203.4
[M+CH3COO]- 421.176911 195.7
[M+Na-2H]- 383.137726 186.8
[M]+ 362.16251142 182.9
[M]- 362.16360858 182.9
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

patents stripe