PubChemLite - Schembl991155 (C21H30O6)

Structural Information

Molecular Formula

SMILES

CC(=O)[C@H]1CC[C@@]2([C@@]1(C[C@H]([C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)O)C)O

InChI

InChI=1S/C21H30O6/c1-10(22)11-4-5-21(27)13-7-14(23)12-6-15(24)16(25)8-19(12,2)18(13)17(26)9-20(11,21)3/h7,11-12,15-18,24-27H,4-6,8-9H2,1-3H3/t11-,12+,15-,16+,17-,18-,19+,20-,21-/m1/s1

InChIKey

AXUBMUAOVGJKLY-RUWUBIMMSA-N

Compound name

(2S,3R,5R,9R,10R,11R,13R,14S,17S)-17-acetyl-2,3,11,14-tetrahydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-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]+	379.21150	188.7
[M+Na]+	401.19344	195.2
[M-H]-	377.19694	188.5
[M+NH4]+	396.23804	208.9
[M+K]+	417.16738	190.1
[M+H-H2O]+	361.20148	185.7
[M+HCOO]-	423.20242	192.5
[M+CH3COO]-	437.21807	214.2
[M+Na-2H]-	399.17889	188.0
[M]+	378.20367	183.7
[M]-	378.20477	183.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

379.21150

188.7

[M+Na]+

401.19344

195.2

[M-H]-

377.19694

188.5

[M+NH4]+

396.23804

208.9

[M+K]+

417.16738

190.1

[M+H-H2O]+

361.20148

185.7

[M+HCOO]-

423.20242

192.5

[M+CH3COO]-

437.21807

214.2

[M+Na-2H]-

399.17889

188.0

[M]+

378.20367

183.7

[M]-

378.20477

183.7

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

Schembl991155

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe