PubChemLite - 7-oxodihydrokarounidiol (C30H48O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@@](C[C@H]1[C@@]3(CCC4=C([C@]3(CC2)C)C(=O)C[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C)(C)CO

InChI

InChI=1S/C30H48O3/c1-25(2)21-16-20(32)24-19(28(21,5)10-9-23(25)33)8-11-29(6)22-17-26(3,18-31)12-13-27(22,4)14-15-30(24,29)7/h21-23,31,33H,8-18H2,1-7H3/t21-,22+,23+,26+,27+,28+,29-,30+/m0/s1

InChIKey

LGSJWAHGGJDXIU-YLUXGQHSSA-N

Compound name

(3R,4aR,6aS,6bS,8aS,11R,12aR,14bS)-3-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-2,3,4a,5,7,8,9,10,12,12a,13,14-dodecahydro-1H-picen-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]+	457.36763	211.3
[M+Na]+	479.34957	217.5
[M-H]-	455.35307	212.7
[M+NH4]+	474.39417	234.0
[M+K]+	495.32351	210.9
[M+H-H2O]+	439.35761	201.4
[M+HCOO]-	501.35855	209.7
[M+CH3COO]-	515.37420	216.4
[M+Na-2H]-	477.33502	211.7
[M]+	456.35980	204.5
[M]-	456.36090	204.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.36763

211.3

[M+Na]+

479.34957

217.5

[M-H]-

455.35307

212.7

[M+NH4]+

474.39417

234.0

[M+K]+

495.32351

210.9

[M+H-H2O]+

439.35761

201.4

[M+HCOO]-

501.35855

209.7

[M+CH3COO]-

515.37420

216.4

[M+Na-2H]-

477.33502

211.7

[M]+

456.35980

204.5

[M]-

456.36090

204.5

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

7-oxodihydrokarounidiol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe