PubChemLite - 1-[2-(4-carboxypiperidin-1-yl)-2-oxoethyl]-3-cyclohexyl-2-furan-3-yl-1h-indole-6-carboxylic acid (C27H30N2O6)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C2=C(N(C3=C2C=CC(=C3)C(=O)O)CC(=O)N4CCC(CC4)C(=O)O)C5=COC=C5

InChI

InChI=1S/C27H30N2O6/c30-23(28-11-8-18(9-12-28)26(31)32)15-29-22-14-19(27(33)34)6-7-21(22)24(17-4-2-1-3-5-17)25(29)20-10-13-35-16-20/h6-7,10,13-14,16-18H,1-5,8-9,11-12,15H2,(H,31,32)(H,33,34)

InChIKey

AVHJWNFYNLONQR-UHFFFAOYSA-N

Compound name

1-[2-(4-carboxypiperidin-1-yl)-2-oxoethyl]-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	479.21768	211.5
[M+Na]+	501.19962	213.0
[M-H]-	477.20312	220.0
[M+NH4]+	496.24422	216.8
[M+K]+	517.17356	209.7
[M+H-H2O]+	461.20766	202.4
[M+HCOO]-	523.20860	220.0
[M+CH3COO]-	537.22425	217.2
[M+Na-2H]-	499.18507	203.4
[M]+	478.20985	207.7
[M]-	478.21095	207.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.21768

211.5

[M+Na]+

501.19962

213.0

[M-H]-

477.20312

220.0

[M+NH4]+

496.24422

216.8

[M+K]+

517.17356

209.7

[M+H-H2O]+

461.20766

202.4

[M+HCOO]-

523.20860

220.0

[M+CH3COO]-

537.22425

217.2

[M+Na-2H]-

499.18507

203.4

[M]+

478.20985

207.7

[M]-

478.21095

207.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

1-[2-(4-carboxypiperidin-1-yl)-2-oxoethyl]-3-cyclohexyl-2-furan-3-yl-1h-indole-6-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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