PubChemLite - (1e,2z)-3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oic acid (C19H24O6)

Structural Information

Molecular Formula

SMILES

C/C(=C\C=C(\C(=O)O)/O)/C(=O)CC[C@H]1[C@@H]2CCC(=O)[C@]2(CCC1=O)C

InChI

InChI=1S/C19H24O6/c1-11(3-6-16(22)18(24)25)14(20)7-4-12-13-5-8-17(23)19(13,2)10-9-15(12)21/h3,6,12-13,22H,4-5,7-10H2,1-2H3,(H,24,25)/b11-3+,16-6-/t12-,13-,19-/m0/s1

InChIKey

HRJXKKSJPNWKCP-UNXDAHLPSA-N

Compound name

(2Z,4E)-8-[(3aS,4S,7aS)-7a-methyl-1,5-dioxo-2,3,3a,4,6,7-hexahydroinden-4-yl]-2-hydroxy-5-methyl-6-oxoocta-2,4-dienoic 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]+	349.16458	180.7
[M+Na]+	371.14652	184.1
[M-H]-	347.15002	180.9
[M+NH4]+	366.19112	196.7
[M+K]+	387.12046	180.5
[M+H-H2O]+	331.15456	177.1
[M+HCOO]-	393.15550	191.8
[M+CH3COO]-	407.17115	208.7
[M+Na-2H]-	369.13197	175.4
[M]+	348.15675	177.7
[M]-	348.15785	177.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

349.16458

180.7

[M+Na]+

371.14652

184.1

[M-H]-

347.15002

180.9

[M+NH4]+

366.19112

196.7

[M+K]+

387.12046

180.5

[M+H-H2O]+

331.15456

177.1

[M+HCOO]-

393.15550

191.8

[M+CH3COO]-

407.17115

208.7

[M+Na-2H]-

369.13197

175.4

[M]+

348.15675

177.7

[M]-

348.15785

177.7

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

(1e,2z)-3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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