PubChemLite - Ns00117163 (C25H30NO7)

Structural Information

Molecular Formula

SMILES

C[N+](C)(CC/C=C/1\C2=CC=CC=C2COC3=CC=CC=C31)C4C(C(C(C(O4)C(=O)O)O)O)O

InChI

InChI=1S/C25H29NO7/c1-26(2,24-22(29)20(27)21(28)23(33-24)25(30)31)13-7-11-17-16-9-4-3-8-15(16)14-32-19-12-6-5-10-18(17)19/h3-6,8-12,20-24,27-29H,7,13-14H2,1-2H3/p+1/b17-11+

InChIKey

HIWVLLQQFXUDIX-GZTJUZNOSA-O

Compound name

[(3E)-3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl]-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)-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]+	457.20952	208.1
[M+Na]+	479.19146	209.9
[M-H]-	455.19496	214.3
[M+NH4]+	474.23606	213.1
[M+K]+	495.16540	208.1
[M+H-H2O]+	439.19950	204.0
[M+HCOO]-	501.20044	215.3
[M+CH3COO]-	515.21609	224.6
[M+Na-2H]-	477.17691	212.1
[M]+	456.20169	203.3
[M]-	456.20279	203.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.20952

208.1

[M+Na]+

479.19146

209.9

[M-H]-

455.19496

214.3

[M+NH4]+

474.23606

213.1

[M+K]+

495.16540

208.1

[M+H-H2O]+

439.19950

204.0

[M+HCOO]-

501.20044

215.3

[M+CH3COO]-

515.21609

224.6

[M+Na-2H]-

477.17691

212.1

[M]+

456.20169

203.3

[M]-

456.20279

203.3

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

Ns00117163

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe