PubChemLite - 98683-75-1 (C30H46O6)

Structural Information

Molecular Formula

SMILES

CC(CC(=O)CC(C)C(=O)O)C1CC(C2(C1(CC(=O)C3=C2CCC4C3(CCC(C4(C)C)O)C)C)C)O

InChI

InChI=1S/C30H46O6/c1-16(12-18(31)13-17(2)26(35)36)20-14-24(34)30(7)19-8-9-22-27(3,4)23(33)10-11-28(22,5)25(19)21(32)15-29(20,30)6/h16-17,20,22-24,33-34H,8-15H2,1-7H3,(H,35,36)

InChIKey

YPYHGMCHNBTMDB-UHFFFAOYSA-N

Compound name

6-(3,15-dihydroxy-4,4,10,13,14-pentamethyl-11-oxo-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoic acid

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]+	503.33672	218.9
[M+Na]+	525.31866	222.3
[M-H]-	501.32216	218.2
[M+NH4]+	520.36326	236.3
[M+K]+	541.29260	218.3
[M+H-H2O]+	485.32670	216.6
[M+HCOO]-	547.32764	218.2
[M+CH3COO]-	561.34329	243.7
[M+Na-2H]-	523.30411	213.2
[M]+	502.32889	216.6
[M]-	502.32999	216.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.33672

218.9

[M+Na]+

525.31866

222.3

[M-H]-

501.32216

218.2

[M+NH4]+

520.36326

236.3

[M+K]+

541.29260

218.3

[M+H-H2O]+

485.32670

216.6

[M+HCOO]-

547.32764

218.2

[M+CH3COO]-

561.34329

243.7

[M+Na-2H]-

523.30411

213.2

[M]+

502.32889

216.6

[M]-

502.32999

216.6

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

98683-75-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe