Betulinic acid, 3-o-acetate (C32H50O4)

Structural Information

Molecular Formula

SMILES

CC(=C)C1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)C)C)C(=O)O

InChI

InChI=1S/C32H50O4/c1-19(2)21-11-16-32(27(34)35)18-17-30(7)22(26(21)32)9-10-24-29(6)14-13-25(36-20(3)33)28(4,5)23(29)12-15-31(24,30)8/h21-26H,1,9-18H2,2-8H3,(H,34,35)/t21?,22-,23+,24-,25+,26-,29+,30-,31-,32+/m1/s1

InChIKey

ACWNTJJUZAIOLW-DFUPLWIOSA-N

Compound name

(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-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]chrysene-3a-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]+	499.378176	222.6
[M+Na]+	521.360118	225.5
[M-H]-	497.363624	223.8
[M+NH4]+	516.404723	243.5
[M+K]+	537.334058	219.4
[M+H-H2O]+	481.368160	216.2
[M+HCOO]-	543.369101	219.9
[M+CH3COO]-	557.384751	245.0
[M+Na-2H]-	519.345566	216.9
[M]+	498.37035142	215.8
[M]-	498.37144858	215.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.378176

222.6

[M+Na]+

521.360118

225.5

[M-H]-

497.363624

223.8

[M+NH4]+

516.404723

243.5

[M+K]+

537.334058

219.4

[M+H-H2O]+

481.368160

216.2

[M+HCOO]-

543.369101

219.9

[M+CH3COO]-

557.384751

245.0

[M+Na-2H]-

519.345566

216.9

[M]+

498.37035142

215.8

[M]-

498.37144858

215.8

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

Betulinic acid, 3-o-acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe