Dihydrobetulin diaceate (C34H54O4)

Structural Information

Molecular Formula

SMILES

CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)C)C)COC(=O)C

InChI

InChI=1S/C34H54O4/c1-21(2)24-12-17-34(20-37-22(3)35)19-18-32(8)25(29(24)34)10-11-27-31(7)15-14-28(38-23(4)36)30(5,6)26(31)13-16-33(27,32)9/h24-29H,1,10-20H2,2-9H3

InChIKey

MIROITGPMGDCGI-UHFFFAOYSA-N

Compound name

(9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-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]+	527.409476	229.5
[M+Na]+	549.391418	231.8
[M-H]-	525.394924	231.5
[M+NH4]+	544.436023	249.9
[M+K]+	565.365358	226.2
[M+H-H2O]+	509.399460	222.2
[M+HCOO]-	571.400401	227.5
[M+CH3COO]-	585.416051	251.8
[M+Na-2H]-	547.376866	223.2
[M]+	526.40165142	224.7
[M]-	526.40274858	224.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.409476

229.5

[M+Na]+

549.391418

231.8

[M-H]-

525.394924

231.5

[M+NH4]+

544.436023

249.9

[M+K]+

565.365358

226.2

[M+H-H2O]+

509.399460

222.2

[M+HCOO]-

571.400401

227.5

[M+CH3COO]-

585.416051

251.8

[M+Na-2H]-

547.376866

223.2

[M]+

526.40165142

224.7

[M]-

526.40274858

224.7

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

Dihydrobetulin diaceate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe