PubChemLite - (4as,6as,6br,8ar,14ar)-3-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-5,6,6a,7,8,9,10,12,12a,13,14,14b-dodecahydro-1h-picen-2-one (C30H48O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)CC2[C@@]1(CCC3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5(C4CC(CC5)(C)C)C)C)C)C)C)O

InChI

InChI=1S/C30H48O2/c1-19-24(32)20(31)17-22-27(19,5)10-9-21-28(22,6)14-16-30(8)23-18-25(2,3)11-12-26(23,4)13-15-29(21,30)7/h21-23,32H,9-18H2,1-8H3/t21?,22?,23?,26-,27-,28-,29-,30+/m1/s1

InChIKey

QEACUYQTRMGOSD-VHRPJRITSA-N

Compound name

(4aS,6aS,6bR,8aR,14aR)-3-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-5,6,6a,7,8,9,10,12,12a,13,14,14b-dodecahydro-1H-picen-2-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]+	441.37270	206.3
[M+Na]+	463.35464	212.9
[M-H]-	439.35814	209.0
[M+NH4]+	458.39924	230.3
[M+K]+	479.32858	206.2
[M+H-H2O]+	423.36268	195.6
[M+HCOO]-	485.36362	206.1
[M+CH3COO]-	499.37927	212.2
[M+Na-2H]-	461.34009	206.4
[M]+	440.36487	199.4
[M]-	440.36597	199.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.37270

206.3

[M+Na]+

463.35464

212.9

[M-H]-

439.35814

209.0

[M+NH4]+

458.39924

230.3

[M+K]+

479.32858

206.2

[M+H-H2O]+

423.36268

195.6

[M+HCOO]-

485.36362

206.1

[M+CH3COO]-

499.37927

212.2

[M+Na-2H]-

461.34009

206.4

[M]+

440.36487

199.4

[M]-

440.36597

199.4

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

(4as,6as,6br,8ar,14ar)-3-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-5,6,6a,7,8,9,10,12,12a,13,14,14b-dodecahydro-1h-picen-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe