PubChemLite - Gadermandiol (C30H48O3)

Structural Information

Molecular Formula

SMILES

CC(CCC(C(C)(C)O)O)C1CCC2(C1(CC=C3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C

InChI

InChI=1S/C30H48O3/c1-19(9-12-25(32)27(4,5)33)20-13-17-30(8)22-10-11-23-26(2,3)24(31)15-16-28(23,6)21(22)14-18-29(20,30)7/h10,14,19-20,23,25,32-33H,9,11-13,15-18H2,1-8H3

InChIKey

AAJIHHYEPHRIET-UHFFFAOYSA-N

Compound name

17-(5,6-dihydroxy-6-methylheptan-2-yl)-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-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]+	457.36763	216.1
[M+Na]+	479.34957	220.1
[M-H]-	455.35307	217.0
[M+NH4]+	474.39417	236.3
[M+K]+	495.32351	214.5
[M+H-H2O]+	439.35761	211.7
[M+HCOO]-	501.35855	218.2
[M+CH3COO]-	515.37420	235.9
[M+Na-2H]-	477.33502	214.1
[M]+	456.35980	213.4
[M]-	456.36090	213.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.36763

216.1

[M+Na]+

479.34957

220.1

[M-H]-

455.35307

217.0

[M+NH4]+

474.39417

236.3

[M+K]+

495.32351

214.5

[M+H-H2O]+

439.35761

211.7

[M+HCOO]-

501.35855

218.2

[M+CH3COO]-

515.37420

235.9

[M+Na-2H]-

477.33502

214.1

[M]+

456.35980

213.4

[M]-

456.36090

213.4

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

Gadermandiol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe