PubChemLite - 6678-00-8 (C26H38O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H38O6/c1-4-5-6-22(30)32-15-21(29)26(31)12-10-19-18-8-7-16-13-17(27)9-11-24(16,2)23(18)20(28)14-25(19,26)3/h13,18-20,23,28,31H,4-12,14-15H2,1-3H3/t18-,19-,20-,23+,24-,25-,26-/m0/s1

InChIKey

XHDMDWMKAYYIRK-FZNHGJLXSA-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] pentanoate

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	208.9
[M+Na]+	469.25607	212.1
[M-H]-	445.25957	209.5
[M+NH4]+	464.30067	226.9
[M+K]+	485.23001	207.4
[M+H-H2O]+	429.26411	203.9
[M+HCOO]-	491.26505	213.2
[M+CH3COO]-	505.28070	229.4
[M+Na-2H]-	467.24152	206.2
[M]+	446.26630	206.4
[M]-	446.26740	206.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.27413

208.9

[M+Na]+

469.25607

212.1

[M-H]-

445.25957

209.5

[M+NH4]+

464.30067

226.9

[M+K]+

485.23001

207.4

[M+H-H2O]+

429.26411

203.9

[M+HCOO]-

491.26505

213.2

[M+CH3COO]-

505.28070

229.4

[M+Na-2H]-

467.24152

206.2

[M]+

446.26630

206.4

[M]-

446.26740

206.4

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

6678-00-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe