PubChemLite - 86401-80-1 (C23H30O7)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC(=O)[C@]1([C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)O)C)O)O

InChI

InChI=1S/C23H30O7/c1-12(24)30-11-19(28)23(29)18(27)9-16-15-5-4-13-8-14(25)6-7-21(13,2)20(15)17(26)10-22(16,23)3/h6-8,15-18,20,26-27,29H,4-5,9-11H2,1-3H3/t15-,16-,17-,18+,20+,21-,22-,23-/m0/s1

InChIKey

AAMGSJIEPUHTOK-GIMXSRRZSA-N

Compound name

[2-oxo-2-[(8S,9S,10R,11S,13S,14S,16R,17S)-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethyl] acetate

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]+	419.20644	196.9
[M+Na]+	441.18838	202.7
[M-H]-	417.19188	197.7
[M+NH4]+	436.23298	215.7
[M+K]+	457.16232	198.8
[M+H-H2O]+	401.19642	193.1
[M+HCOO]-	463.19736	202.3
[M+CH3COO]-	477.21301	222.1
[M+Na-2H]-	439.17383	196.4
[M]+	418.19861	195.3
[M]-	418.19971	195.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.20644

196.9

[M+Na]+

441.18838

202.7

[M-H]-

417.19188

197.7

[M+NH4]+

436.23298

215.7

[M+K]+

457.16232

198.8

[M+H-H2O]+

401.19642

193.1

[M+HCOO]-

463.19736

202.3

[M+CH3COO]-

477.21301

222.1

[M+Na-2H]-

439.17383

196.4

[M]+

418.19861

195.3

[M]-

418.19971

195.3

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

86401-80-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe