PubChemLite - Chembl470041 (C27H44O3)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3(C2=CC(=O)[C@@H]4[C@@]3(CC[C@@H](C4)O)C)O)C

InChI

InChI=1S/C27H44O3/c1-17(2)7-6-8-18(3)20-9-10-21-22-16-24(29)23-15-19(28)11-12-26(23,5)27(22,30)14-13-25(20,21)4/h16-21,23,28,30H,6-15H2,1-5H3/t18-,19+,20-,21+,23-,25-,26+,27-/m1/s1

InChIKey

HGCLEPLEUUJGID-REBIDWDSSA-N

Compound name

(3S,5S,9S,10S,13R,14R,17R)-3,9-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-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	208.0
[M+Na]+	439.31826	210.9
[M-H]-	415.32176	208.6
[M+NH4]+	434.36286	227.7
[M+K]+	455.29220	204.7
[M+H-H2O]+	399.32630	202.6
[M+HCOO]-	461.32724	211.2
[M+CH3COO]-	475.34289	227.6
[M+Na-2H]-	437.30371	203.3
[M]+	416.32849	202.6
[M]-	416.32959	202.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.33632

208.0

[M+Na]+

439.31826

210.9

[M-H]-

415.32176

208.6

[M+NH4]+

434.36286

227.7

[M+K]+

455.29220

204.7

[M+H-H2O]+

399.32630

202.6

[M+HCOO]-

461.32724

211.2

[M+CH3COO]-

475.34289

227.6

[M+Na-2H]-

437.30371

203.3

[M]+

416.32849

202.6

[M]-

416.32959

202.6

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

Chembl470041

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe