PubChemLite - Ns00116996 (C25H33N2O6)

Structural Information

Molecular Formula

SMILES

C[N+](C)(CCCN1C2=CC=CC=C2CCC3=CC=CC=C31)C4C(C(C(C(O4)C(=O)O)O)O)O

InChI

InChI=1S/C25H32N2O6/c1-27(2,24-22(30)20(28)21(29)23(33-24)25(31)32)15-7-14-26-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)26/h3-6,8-11,20-24,28-30H,7,12-15H2,1-2H3/p+1

InChIKey

CXPKQHSXFUNBMP-UHFFFAOYSA-O

Compound name

(6-carboxy-3,4,5-trihydroxyoxan-2-yl)-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-dimethylazanium

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]+	458.24114	210.0
[M+Na]+	480.22308	211.6
[M-H]-	456.22658	214.3
[M+NH4]+	475.26768	215.1
[M+K]+	496.19702	208.6
[M+H-H2O]+	440.23112	204.7
[M+HCOO]-	502.23206	216.6
[M+CH3COO]-	516.24771	225.6
[M+Na-2H]-	478.20853	213.3
[M]+	457.23331	204.4
[M]-	457.23441	204.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.24114

210.0

[M+Na]+

480.22308

211.6

[M-H]-

456.22658

214.3

[M+NH4]+

475.26768

215.1

[M+K]+

496.19702

208.6

[M+H-H2O]+

440.23112

204.7

[M+HCOO]-

502.23206

216.6

[M+CH3COO]-

516.24771

225.6

[M+Na-2H]-

478.20853

213.3

[M]+

457.23331

204.4

[M]-

457.23441

204.4

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

Ns00116996

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe