PubChemLite - [(2r,4as,6ar,6br,12ar)-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3h-picen-2-yl]methyl acetate (C32H50O3)

Structural Information

Molecular Formula

SMILES

CC(=O)OC[C@@]1(CC[C@@]2(CC[C@@]3(C(C2=C1)CCC4[C@]3(CCC5[C@@]4(CCC(=O)C5(C)C)C)C)C)C)C

InChI

InChI=1S/C32H50O3/c1-21(33)35-20-28(4)15-16-29(5)17-18-31(7)22(23(29)19-28)9-10-25-30(6)13-12-26(34)27(2,3)24(30)11-14-32(25,31)8/h19,22,24-25H,9-18,20H2,1-8H3/t22?,24?,25?,28-,29-,30+,31-,32-/m1/s1

InChIKey

UCBUIQWUUCGLPW-IWTKYKMASA-N

Compound name

[(2R,4aS,6aR,6bR,12aR)-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picen-2-yl]methyl acetate

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]+	483.38328	216.0
[M+Na]+	505.36522	220.9
[M-H]-	481.36872	219.0
[M+NH4]+	500.40982	238.3
[M+K]+	521.33916	215.4
[M+H-H2O]+	465.37326	204.8
[M+HCOO]-	527.37420	215.8
[M+CH3COO]-	541.38985	243.8
[M+Na-2H]-	503.35067	215.4
[M]+	482.37545	210.9
[M]-	482.37655	210.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.38328

216.0

[M+Na]+

505.36522

220.9

[M-H]-

481.36872

219.0

[M+NH4]+

500.40982

238.3

[M+K]+

521.33916

215.4

[M+H-H2O]+

465.37326

204.8

[M+HCOO]-

527.37420

215.8

[M+CH3COO]-

541.38985

243.8

[M+Na-2H]-

503.35067

215.4

[M]+

482.37545

210.9

[M]-

482.37655

210.9

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

[(2r,4as,6ar,6br,12ar)-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3h-picen-2-yl]methyl acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe