(6r,8s,9s,10r,11s,13s,14r,17r)-17-(1,2-dihydroxyethyl)-6,11,17-trihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta(a)phenanthren-3-one (C21H32O6)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(=O)C=C1[C@@H](C[C@@H]3[C@@H]2[C@H](C[C@]4([C@@H]3CC[C@@]4(C(CO)O)O)C)O)O

InChI

InChI=1S/C21H32O6/c1-19-5-3-11(23)7-14(19)15(24)8-12-13-4-6-21(27,17(26)10-22)20(13,2)9-16(25)18(12)19/h7,12-13,15-18,22,24-27H,3-6,8-10H2,1-2H3/t12-,13+,15+,16-,17?,18+,19-,20-,21-/m0/s1

InChIKey

BVMVQKFXKDRESB-HYDAUNRUSA-N

Compound name

(6R,8S,9S,10R,11S,13S,14R,17R)-17-(1,2-dihydroxyethyl)-6,11,17-trihydroxy-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]+	381.227156	191.7
[M+Na]+	403.209098	196.8
[M-H]-	379.212604	189.8
[M+NH4]+	398.253703	211.0
[M+K]+	419.183038	191.5
[M+H-H2O]+	363.217140	188.6
[M+HCOO]-	425.218081	193.9
[M+CH3COO]-	439.233731	211.5
[M+Na-2H]-	401.194546	191.0
[M]+	380.21933142	185.4
[M]-	380.22042858	185.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

381.227156

191.7

[M+Na]+

403.209098

196.8

[M-H]-

379.212604

189.8

[M+NH4]+

398.253703

211.0

[M+K]+

419.183038

191.5

[M+H-H2O]+

363.217140

188.6

[M+HCOO]-

425.218081

193.9

[M+CH3COO]-

439.233731

211.5

[M+Na-2H]-

401.194546

191.0

[M]+

380.21933142

185.4

[M]-

380.22042858

185.4

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

(6r,8s,9s,10r,11s,13s,14r,17r)-17-(1,2-dihydroxyethyl)-6,11,17-trihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta(a)phenanthren-3-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe