PubChemLite - 24869-41-8 (C26H38O6)

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)COC(=O)C(C)(C)C)O)C)O

InChI

InChI=1S/C26H38O6/c1-23(2,3)22(30)32-14-20(29)26(31)11-9-18-17-7-6-15-12-16(27)8-10-24(15,4)21(17)19(28)13-25(18,26)5/h12,17-19,21,28,31H,6-11,13-14H2,1-5H3/t17-,18-,19-,21+,24-,25-,26-/m0/s1

InChIKey

AQJJGJDBTXHKCP-XDANTLIUSA-N

Compound name

[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2,2-dimethylpropanoate

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]+	447.27413	208.3
[M+Na]+	469.25607	212.0
[M-H]-	445.25957	209.2
[M+NH4]+	464.30067	226.5
[M+K]+	485.23001	208.2
[M+H-H2O]+	429.26411	204.6
[M+HCOO]-	491.26505	211.1
[M+CH3COO]-	505.28070	229.3
[M+Na-2H]-	467.24152	207.6
[M]+	446.26630	205.6
[M]-	446.26740	205.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.27413

208.3

[M+Na]+

469.25607

212.0

[M-H]-

445.25957

209.2

[M+NH4]+

464.30067

226.5

[M+K]+

485.23001

208.2

[M+H-H2O]+

429.26411

204.6

[M+HCOO]-

491.26505

211.1

[M+CH3COO]-

505.28070

229.3

[M+Na-2H]-

467.24152

207.6

[M]+

446.26630

205.6

[M]-

446.26740

205.6

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

24869-41-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe