PubChemLite - (2xi,3xi)-2,3-dihydroxy-12,18-ursadien-28-oic acid diacetate (C34H50O6)

Structural Information

Molecular Formula

SMILES

CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)OC(=O)C)OC(=O)C)C)C)C2=C1C)C)C(=O)O

InChI

InChI=1S/C34H50O6/c1-19-12-15-34(29(37)38)17-16-32(8)23(27(34)20(19)2)10-11-26-31(7)18-24(39-21(3)35)28(40-22(4)36)30(5,6)25(31)13-14-33(26,32)9/h10,19,24-26,28H,11-18H2,1-9H3,(H,37,38)

InChIKey

NKUPBVVFDCQLGE-UHFFFAOYSA-N

Compound name

10,11-diacetyloxy-1,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13-dodecahydro-2H-picene-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]+	555.36798	228.3
[M+Na]+	577.34992	232.3
[M-H]-	553.35342	229.9
[M+NH4]+	572.39452	245.5
[M+K]+	593.32386	229.5
[M+H-H2O]+	537.35796	220.1
[M+HCOO]-	599.35890	225.7
[M+CH3COO]-	613.37455	256.8
[M+Na-2H]-	575.33537	225.7
[M]+	554.36015	226.8
[M]-	554.36125	226.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.36798

228.3

[M+Na]+

577.34992

232.3

[M-H]-

553.35342

229.9

[M+NH4]+

572.39452

245.5

[M+K]+

593.32386

229.5

[M+H-H2O]+

537.35796

220.1

[M+HCOO]-

599.35890

225.7

[M+CH3COO]-

613.37455

256.8

[M+Na-2H]-

575.33537

225.7

[M]+

554.36015

226.8

[M]-

554.36125

226.8

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

(2xi,3xi)-2,3-dihydroxy-12,18-ursadien-28-oic acid diacetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe