Sarverogenin (C23H30O7)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@@H](C[C@H]1C[C@H]3[C@@]4([C@@H]2[C@@H](C(=O)[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)O3)O

InChI

InChI=1S/C23H30O7/c1-20-5-3-13(24)8-12(20)9-15-23(30-15)18(20)17(26)19(27)21(2)14(4-6-22(21,23)28)11-7-16(25)29-10-11/h7,12-15,17-18,24,26,28H,3-6,8-10H2,1-2H3/t12-,13-,14+,15-,17-,18+,20-,21-,22+,23-/m0/s1

InChIKey

ACXJWHRFZUSCNC-QBOSKRDWSA-N

Compound name

(1R,3S,5S,7S,10S,11S,12S,14R,15R,18R)-7,12,18-trihydroxy-10,14-dimethyl-15-(5-oxo-2H-furan-3-yl)-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-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]+	419.206436	189.1
[M+Na]+	441.188378	197.9
[M-H]-	417.191884	196.4
[M+NH4]+	436.232983	204.6
[M+K]+	457.162318	195.9
[M+H-H2O]+	401.196420	187.5
[M+HCOO]-	463.197361	190.3
[M+CH3COO]-	477.213011	197.4
[M+Na-2H]-	439.173826	190.6
[M]+	418.19861142	191.0
[M]-	418.19970858	191.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.206436

189.1

[M+Na]+

441.188378

197.9

[M-H]-

417.191884

196.4

[M+NH4]+

436.232983

204.6

[M+K]+

457.162318

195.9

[M+H-H2O]+

401.196420

187.5

[M+HCOO]-

463.197361

190.3

[M+CH3COO]-

477.213011

197.4

[M+Na-2H]-

439.173826

190.6

[M]+

418.19861142

191.0

[M]-

418.19970858

191.0

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

Sarverogenin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe