PubChemLite - (6ar,6br,8ar,14br)-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,6a,7,8,9,10,13,14,14a-dodecahydro-1h-picen-3-one (C30H48O)

Structural Information

Molecular Formula

SMILES

C[C@@]12CC[C@@]3(C(C1=CC(CC2)(C)C)CCC4[C@]3(CCC5[C@@]4(CCC(=O)C5(C)C)C)C)C

InChI

InChI=1S/C30H48O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h19-20,22-23H,9-18H2,1-8H3/t20?,22?,23?,27-,28+,29-,30-/m1/s1

InChIKey

NQIUPAJMEMKVPU-DFUNNMCGSA-N

Compound name

(6aR,6bR,8aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,6a,7,8,9,10,13,14,14a-dodecahydro-1H-picen-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]+	425.37778	203.3
[M+Na]+	447.35972	209.5
[M-H]-	423.36322	207.1
[M+NH4]+	442.40432	228.3
[M+K]+	463.33366	202.6
[M+H-H2O]+	407.36776	191.3
[M+HCOO]-	469.36870	204.5
[M+CH3COO]-	483.38435	209.6
[M+Na-2H]-	445.34517	203.5
[M]+	424.36995	195.9
[M]-	424.37105	195.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.37778

203.3

[M+Na]+

447.35972

209.5

[M-H]-

423.36322

207.1

[M+NH4]+

442.40432

228.3

[M+K]+

463.33366

202.6

[M+H-H2O]+

407.36776

191.3

[M+HCOO]-

469.36870

204.5

[M+CH3COO]-

483.38435

209.6

[M+Na-2H]-

445.34517

203.5

[M]+

424.36995

195.9

[M]-

424.37105

195.9

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

(6ar,6br,8ar,14br)-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,6a,7,8,9,10,13,14,14a-dodecahydro-1h-picen-3-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe