94088-91-2 (C21H26O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H26O6/c1-18-6-5-12(23)7-11(18)3-4-13-14-8-15(24)20(26,16(25)10-22)19(14,2)9-17-21(13,18)27-17/h5-7,13-15,17,22,24,26H,3-4,8-10H2,1-2H3/t13-,14-,15+,17-,18-,19-,20-,21+/m0/s1

InChIKey

MJJGOAZIKWEYHG-APPPZISSSA-N

Compound name

(1S,2S,10S,11S,13R,14S,15S,17S)-13,14-dihydroxy-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]+	375.180216	185.5
[M+Na]+	397.162158	194.8
[M-H]-	373.165664	189.5
[M+NH4]+	392.206763	202.3
[M+K]+	413.136098	192.1
[M+H-H2O]+	357.170200	182.6
[M+HCOO]-	419.171141	189.6
[M+CH3COO]-	433.186791	194.1
[M+Na-2H]-	395.147606	189.6
[M]+	374.17239142	188.6
[M]-	374.17348858	188.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

375.180216

185.5

[M+Na]+

397.162158

194.8

[M-H]-

373.165664

189.5

[M+NH4]+

392.206763

202.3

[M+K]+

413.136098

192.1

[M+H-H2O]+

357.170200

182.6

[M+HCOO]-

419.171141

189.6

[M+CH3COO]-

433.186791

194.1

[M+Na-2H]-

395.147606

189.6

[M]+

374.17239142

188.6

[M]-

374.17348858

188.6

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

94088-91-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe