1171-81-9 (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]3C[C@H]([C@@]4(C(=O)CO)O)O)C)O

InChI

InChI=1S/C21H30O6/c1-19-6-5-12(23)7-11(19)3-4-13-14-8-16(25)21(27,17(26)10-22)20(14,2)9-15(24)18(13)19/h7,13-16,18,22,24-25,27H,3-6,8-10H2,1-2H3/t13-,14-,15-,16+,18+,19-,20-,21-/m0/s1

InChIKey

SQPRYYSTJMNHSK-ILNISADRSA-N

Compound name

(8S,9S,10R,11S,13S,14S,16R,17S)-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-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]+	379.211496	189.7
[M+Na]+	401.193438	195.4
[M-H]-	377.196944	189.2
[M+NH4]+	396.238043	209.7
[M+K]+	417.167378	190.2
[M+H-H2O]+	361.201480	186.2
[M+HCOO]-	423.202421	193.6
[M+CH3COO]-	437.218071	212.7
[M+Na-2H]-	399.178886	189.4
[M]+	378.20367142	184.3
[M]-	378.20476858	184.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

379.211496

189.7

[M+Na]+

401.193438

195.4

[M-H]-

377.196944

189.2

[M+NH4]+

396.238043

209.7

[M+K]+

417.167378

190.2

[M+H-H2O]+

361.201480

186.2

[M+HCOO]-

423.202421

193.6

[M+CH3COO]-

437.218071

212.7

[M+Na-2H]-

399.178886

189.4

[M]+

378.20367142

184.3

[M]-

378.20476858

184.3

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

1171-81-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe