PubChemLite - Ethyl (4as,6as,6br,9r,12ar)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1h-picene-4a-carboxylate (C32H50O4)

Structural Information

Molecular Formula

SMILES

CCOC(=O)[C@@]12CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CCC(=O)[C@@]5(C)CO)C)C)C1CC(CC2)(C)C)C

InChI

InChI=1S/C32H50O4/c1-8-36-26(35)32-17-15-27(2,3)19-22(32)21-9-10-24-28(4)13-12-25(34)29(5,20-33)23(28)11-14-31(24,7)30(21,6)16-18-32/h9,22-24,33H,8,10-20H2,1-7H3/t22?,23?,24?,28-,29-,30+,31+,32-/m0/s1

InChIKey

PAVWETUPOJKEIX-KAMXCUHBSA-N

Compound name

ethyl (4aS,6aS,6bR,9R,12aR)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate

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]+	499.37818	220.6
[M+Na]+	521.36012	225.1
[M-H]-	497.36362	222.2
[M+NH4]+	516.40472	241.6
[M+K]+	537.33406	219.8
[M+H-H2O]+	481.36816	210.2
[M+HCOO]-	543.36910	219.0
[M+CH3COO]-	557.38475	243.8
[M+Na-2H]-	519.34557	220.3
[M]+	498.37035	215.7
[M]-	498.37145	215.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.37818

220.6

[M+Na]+

521.36012

225.1

[M-H]-

497.36362

222.2

[M+NH4]+

516.40472

241.6

[M+K]+

537.33406

219.8

[M+H-H2O]+

481.36816

210.2

[M+HCOO]-

543.36910

219.0

[M+CH3COO]-

557.38475

243.8

[M+Na-2H]-

519.34557

220.3

[M]+

498.37035

215.7

[M]-

498.37145

215.7

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

Ethyl (4as,6as,6br,9r,12ar)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1h-picene-4a-carboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe