7091-05-6 (C21H26O5)

Structural Information

Molecular Formula

SMILES

C[C@]12C[C@H]3[C@]4(O3)[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC5=CC(=O)C=C[C@]45C

InChI

InChI=1S/C21H26O5/c1-18-7-5-13(23)9-12(18)3-4-15-14-6-8-20(25,16(24)11-22)19(14,2)10-17-21(15,18)26-17/h5,7,9,14-15,17,22,25H,3-4,6,8,10-11H2,1-2H3/t14-,15-,17-,18-,19-,20-,21+/m0/s1

InChIKey

WQMGIEOKPKMWEY-FEUSSREZSA-N

Compound name

(1S,2S,10S,11S,14R,15S,17S)-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-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]+	359.185276	183.8
[M+Na]+	381.167218	192.9
[M-H]-	357.170724	189.0
[M+NH4]+	376.211823	201.8
[M+K]+	397.141158	190.4
[M+H-H2O]+	341.175260	179.9
[M+HCOO]-	403.176201	189.4
[M+CH3COO]-	417.191851	192.8
[M+Na-2H]-	379.152666	188.1
[M]+	358.17745142	186.4
[M]-	358.17854858	186.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

359.185276

183.8

[M+Na]+

381.167218

192.9

[M-H]-

357.170724

189.0

[M+NH4]+

376.211823

201.8

[M+K]+

397.141158

190.4

[M+H-H2O]+

341.175260

179.9

[M+HCOO]-

403.176201

189.4

[M+CH3COO]-

417.191851

192.8

[M+Na-2H]-

379.152666

188.1

[M]+

358.17745142

186.4

[M]-

358.17854858

186.4

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

7091-05-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe