PubChemLite - 61628-32-8 (C26H44O4)

Structural Information

Molecular Formula

SMILES

CCC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C

InChI

InChI=1S/C26H44O4/c1-5-17(27)7-6-15(2)19-8-9-20-24-21(14-23(30)26(19,20)4)25(3)11-10-18(28)12-16(25)13-22(24)29/h15-16,18-24,28-30H,5-14H2,1-4H3/t15-,16+,18-,19-,20+,21+,22-,23+,24+,25+,26-/m1/s1

InChIKey

AAOYRDOLIWFRIW-MKRBMIMYSA-N

Compound name

(6R)-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-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]+	421.33125	208.2
[M+Na]+	443.31319	209.6
[M-H]-	419.31669	207.2
[M+NH4]+	438.35779	225.1
[M+K]+	459.28713	203.8
[M+H-H2O]+	403.32123	203.7
[M+HCOO]-	465.32217	208.8
[M+CH3COO]-	479.33782	226.9
[M+Na-2H]-	441.29864	201.4
[M]+	420.32342	200.8
[M]-	420.32452	200.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.33125

208.2

[M+Na]+

443.31319

209.6

[M-H]-

419.31669

207.2

[M+NH4]+

438.35779

225.1

[M+K]+

459.28713

203.8

[M+H-H2O]+

403.32123

203.7

[M+HCOO]-

465.32217

208.8

[M+CH3COO]-

479.33782

226.9

[M+Na-2H]-

441.29864

201.4

[M]+

420.32342

200.8

[M]-

420.32452

200.8

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

61628-32-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe