PubChemLite - 19666-76-3 (C30H52O3)

Structural Information

Molecular Formula

SMILES

CC1(CCCC(O1)(C)C2CCC3(C2C(CC4C3(CCC5C4(CCC(C5(C)C)O)C)C)O)C)C

InChI

InChI=1S/C30H52O3/c1-25(2)13-9-14-30(8,33-25)19-10-16-29(7)24(19)20(31)18-22-27(5)15-12-23(32)26(3,4)21(27)11-17-28(22,29)6/h19-24,31-32H,9-18H2,1-8H3

InChIKey

PVLHOJXLNBFHDX-UHFFFAOYSA-N

Compound name

4,4,8,10,14-pentamethyl-17-(2,6,6-trimethyloxan-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol

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]+	461.39891	209.6
[M+Na]+	483.38085	215.7
[M+NH4]+	478.42545	225.5
[M+K]+	499.35479	200.9
[M-H]-	459.38435	213.8
[M+Na-2H]-	481.36630	214.1
[M]+	460.39108	212.5
[M]-	460.39218	212.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.39891

209.6

[M+Na]+

483.38085

215.7

[M+NH4]+

478.42545

225.5

[M+K]+

499.35479

200.9

[M-H]-

459.38435

213.8

[M+Na-2H]-

481.36630

214.1

[M]+

460.39108

212.5

[M]-

460.39218

212.5

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

19666-76-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe