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	211.3
[M+Na]+	501.31866	213.6
[M+NH4]+	496.36326	219.5
[M+K]+	517.29260	208.5
[M-H]-	477.32216	208.1
[M+Na-2H]-	499.30411	209.1
[M]+	478.32889	210.6
[M]-	478.32999	210.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.33672

211.3

[M+Na]+

501.31866

213.6

[M+NH4]+

496.36326

219.5

[M+K]+

517.29260

208.5

[M-H]-

477.32216

208.1

[M+Na-2H]-

499.30411

209.1

[M]+

478.32889

210.6

[M]-

478.32999

210.6

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