Chembl479334 (C28H44O5)

Structural Information

Molecular Formula

SMILES

CC(C)C(C)C1C(O1)C(C)C2CCC3(C2(CCC4C3=CC(=O)C5C4(CC(C(C5)O)O)C)C)O

InChI

InChI=1S/C28H44O5/c1-14(2)15(3)24-25(33-24)16(4)17-8-10-28(32)19-11-21(29)20-12-22(30)23(31)13-26(20,5)18(19)7-9-27(17,28)6/h11,14-18,20,22-25,30-32H,7-10,12-13H2,1-6H3

InChIKey

BBNQTVHCXTWVJZ-UHFFFAOYSA-N

Compound name

2,3,14-trihydroxy-10,13-dimethyl-17-[1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl]-2,3,4,5,9,11,12,15,16,17-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]+	461.326156	206.5
[M+Na]+	483.308098	211.1
[M-H]-	459.311604	210.4
[M+NH4]+	478.352703	217.7
[M+K]+	499.282038	208.5
[M+H-H2O]+	443.316140	204.1
[M+HCOO]-	505.317081	205.1
[M+CH3COO]-	519.332731	236.4
[M+Na-2H]-	481.293546	201.6
[M]+	460.31833142	206.1
[M]-	460.31942858	206.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.326156

206.5

[M+Na]+

483.308098

211.1

[M-H]-

459.311604

210.4

[M+NH4]+

478.352703

217.7

[M+K]+

499.282038

208.5

[M+H-H2O]+

443.316140

204.1

[M+HCOO]-

505.317081

205.1

[M+CH3COO]-

519.332731

236.4

[M+Na-2H]-

481.293546

201.6

[M]+

460.31833142

206.1

[M]-

460.31942858

206.1

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

Chembl479334

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe