PubChemLite - Maprounic acid 3-acetate (C32H50O4)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@H]1CC[C@@]2(C3CC[C@]4(C5CC(CCC5(CC=C4[C@@]3(CCC2C1(C)C)C)C(=O)O)(C)C)C)C

InChI

InChI=1S/C32H50O4/c1-20(33)36-25-12-15-29(6)21(28(25,4)5)9-13-30(7)22(29)10-14-31(8)23(30)11-16-32(26(34)35)18-17-27(2,3)19-24(31)32/h11,21-22,24-25H,9-10,12-19H2,1-8H3,(H,34,35)/t21?,22?,24?,25-,29-,30+,31+,32?/m0/s1

InChIKey

UROPGAQBZGIPQC-AHKAPRBGSA-N

Compound name

(6bR,10S,12aR,14aS)-10-acetyloxy-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-4a-carboxylic acid

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	219.6
[M+Na]+	521.36012	223.9
[M-H]-	497.36362	221.2
[M+NH4]+	516.40472	240.6
[M+K]+	537.33406	219.2
[M+H-H2O]+	481.36816	210.0
[M+HCOO]-	543.36910	217.0
[M+CH3COO]-	557.38475	244.7
[M+Na-2H]-	519.34557	218.4
[M]+	498.37035	214.2
[M]-	498.37145	214.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.37818

219.6

[M+Na]+

521.36012

223.9

[M-H]-

497.36362

221.2

[M+NH4]+

516.40472

240.6

[M+K]+

537.33406

219.2

[M+H-H2O]+

481.36816

210.0

[M+HCOO]-

543.36910

217.0

[M+CH3COO]-

557.38475

244.7

[M+Na-2H]-

519.34557

218.4

[M]+

498.37035

214.2

[M]-

498.37145

214.2

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

Maprounic acid 3-acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe