PubChemLite - Dhydrocompound a (C25H26O7)

Structural Information

Molecular Formula

SMILES

CC1(CCC2=C(O1)C=C(C3=C2OC4=C(C3=O)CC(OC5=C4C=CC(=C5)O)C(C)(C)O)O)C

InChI

InChI=1S/C25H26O7/c1-24(2)8-7-14-18(32-24)11-16(27)20-21(28)15-10-19(25(3,4)29)30-17-9-12(26)5-6-13(17)22(15)31-23(14)20/h5-6,9,11,19,26-27,29H,7-8,10H2,1-4H3

InChIKey

HOSUXHGFPNMDFM-UHFFFAOYSA-N

Compound name

11,20-dihydroxy-16-(2-hydroxypropan-2-yl)-7,7-dimethyl-2,8,17-trioxapentacyclo[12.9.0.03,12.04,9.018,23]tricosa-1(14),3(12),4(9),10,18(23),19,21-heptaen-13-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]+	439.17513	203.0
[M+Na]+	461.15707	211.6
[M-H]-	437.16057	210.2
[M+NH4]+	456.20167	212.7
[M+K]+	477.13101	214.9
[M+H-H2O]+	421.16511	197.3
[M+HCOO]-	483.16605	208.9
[M+CH3COO]-	497.18170	211.4
[M+Na-2H]-	459.14252	209.3
[M]+	438.16730	205.0
[M]-	438.16840	205.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.17513

203.0

[M+Na]+

461.15707

211.6

[M-H]-

437.16057

210.2

[M+NH4]+

456.20167

212.7

[M+K]+

477.13101

214.9

[M+H-H2O]+

421.16511

197.3

[M+HCOO]-

483.16605

208.9

[M+CH3COO]-

497.18170

211.4

[M+Na-2H]-

459.14252

209.3

[M]+

438.16730

205.0

[M]-

438.16840

205.0

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

Dhydrocompound a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe