PubChemLite - Cyrtopterin (C23H26O10)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=C(C(=C1OC3C(C(C(C(O3)CO)O)O)O)C)OC(CC2=O)C4=CC=C(C=C4)O)O

InChI

InChI=1S/C23H26O10/c1-9-17(27)16-13(26)7-14(11-3-5-12(25)6-4-11)31-22(16)10(2)21(9)33-23-20(30)19(29)18(28)15(8-24)32-23/h3-6,14-15,18-20,23-25,27-30H,7-8H2,1-2H3

InChIKey

WBNRHHBGMFXQKL-UHFFFAOYSA-N

Compound name

5-hydroxy-2-(4-hydroxyphenyl)-6,8-dimethyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one

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]+	463.15988	209.7
[M+Na]+	485.14182	215.3
[M-H]-	461.14532	214.5
[M+NH4]+	480.18642	212.6
[M+K]+	501.11576	214.9
[M+H-H2O]+	445.14986	200.8
[M+HCOO]-	507.15080	215.0
[M+CH3COO]-	521.16645	230.6
[M+Na-2H]-	483.12727	206.1
[M]+	462.15205	210.2
[M]-	462.15315	210.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.15988

209.7

[M+Na]+

485.14182

215.3

[M-H]-

461.14532

214.5

[M+NH4]+

480.18642

212.6

[M+K]+

501.11576

214.9

[M+H-H2O]+

445.14986

200.8

[M+HCOO]-

507.15080

215.0

[M+CH3COO]-

521.16645

230.6

[M+Na-2H]-

483.12727

206.1

[M]+

462.15205

210.2

[M]-

462.15315

210.2

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

Cyrtopterin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe