PubChemLite - 1254-03-1 (C27H44O3)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](CC4=CC(=O)CC[C@]34C)O)O)C

InChI

InChI=1S/C27H44O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h13,16-17,20-25,29-30H,6-12,14-15H2,1-5H3/t17-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1

InChIKey

UQPYXHJTHPHOMM-NIBOIBLTSA-N

Compound name

(7R,8R,9S,10R,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[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]+	417.33632	208.3
[M+Na]+	439.31826	210.7
[M-H]-	415.32176	208.9
[M+NH4]+	434.36286	226.2
[M+K]+	455.29220	204.5
[M+H-H2O]+	399.32630	202.9
[M+HCOO]-	461.32724	211.4
[M+CH3COO]-	475.34289	229.2
[M+Na-2H]-	437.30371	201.8
[M]+	416.32849	202.7
[M]-	416.32959	202.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.33632

208.3

[M+Na]+

439.31826

210.7

[M-H]-

415.32176

208.9

[M+NH4]+

434.36286

226.2

[M+K]+

455.29220

204.5

[M+H-H2O]+

399.32630

202.9

[M+HCOO]-

461.32724

211.4

[M+CH3COO]-

475.34289

229.2

[M+Na-2H]-

437.30371

201.8

[M]+

416.32849

202.7

[M]-

416.32959

202.7

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

1254-03-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe