PubChemLite - E80811 (C28H46O6)

Structural Information

Molecular Formula

SMILES

CC(C)C(C)CC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O)O

InChI

InChI=1S/C28H46O6/c1-15(2)16(3)11-24(32)27(6,33)23-8-10-28(34)18-12-20(29)19-13-21(30)22(31)14-25(19,4)17(18)7-9-26(23,28)5/h12,15-17,19,21-24,30-34H,7-11,13-14H2,1-6H3

InChIKey

KQBCIGPPRFLKLS-UHFFFAOYSA-N

Compound name

17-(2,3-dihydroxy-5,6-dimethylheptan-2-yl)-2,3,14-trihydroxy-10,13-dimethyl-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]+	479.33672	218.6
[M+Na]+	501.31866	220.0
[M-H]-	477.32216	215.1
[M+NH4]+	496.36326	233.7
[M+K]+	517.29260	216.1
[M+H-H2O]+	461.32670	216.8
[M+HCOO]-	523.32764	214.6
[M+CH3COO]-	537.34329	234.1
[M+Na-2H]-	499.30411	214.5
[M]+	478.32889	212.9
[M]-	478.32999	212.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.33672

218.6

[M+Na]+

501.31866

220.0

[M-H]-

477.32216

215.1

[M+NH4]+

496.36326

233.7

[M+K]+

517.29260

216.1

[M+H-H2O]+

461.32670

216.8

[M+HCOO]-

523.32764

214.6

[M+CH3COO]-

537.34329

234.1

[M+Na-2H]-

499.30411

214.5

[M]+

478.32889

212.9

[M]-

478.32999

212.9

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

E80811

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe