PubChemLite - 68473-77-8 (C21H30O6)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)C(O)O)O)C)O

InChI

InChI=1S/C21H30O6/c1-19-7-5-12(22)9-11(19)3-4-13-14-6-8-21(27,17(24)18(25)26)20(14,2)10-15(23)16(13)19/h9,13-16,18,23,25-27H,3-8,10H2,1-2H3/t13-,14-,15-,16+,19-,20-,21-/m0/s1

InChIKey

AIPUDODNHSFRNT-HRUPCHJUSA-N

Compound name

(8S,9S,10R,11S,13S,14S,17R)-17-(2,2-dihydroxyacetyl)-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-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	190.4
[M+Na]+	401.19344	195.0
[M-H]-	377.19694	189.5
[M+NH4]+	396.23804	210.0
[M+K]+	417.16738	190.3
[M+H-H2O]+	361.20148	187.0
[M+HCOO]-	423.20242	193.3
[M+CH3COO]-	437.21807	212.4
[M+Na-2H]-	399.17889	189.5
[M]+	378.20367	184.0
[M]-	378.20477	184.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

379.21150

190.4

[M+Na]+

401.19344

195.0

[M-H]-

377.19694

189.5

[M+NH4]+

396.23804

210.0

[M+K]+

417.16738

190.3

[M+H-H2O]+

361.20148

187.0

[M+HCOO]-

423.20242

193.3

[M+CH3COO]-

437.21807

212.4

[M+Na-2H]-

399.17889

189.5

[M]+

378.20367

184.0

[M]-

378.20477

184.0

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

68473-77-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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