PubChemLite - Kadsuranic acid a (C30H44O4)

Structural Information

Molecular Formula

SMILES

CC(=C)C1CCC2[C@@]3(CC/C(=C(/C)\CC/C=C(/C)\C(=O)O)/[C@]3(CC[C@@]24[C@@]1(C4)CCC(=O)O)C)C

InChI

InChI=1S/C30H44O4/c1-19(2)22-10-11-24-28(6)14-12-23(20(3)8-7-9-21(4)26(33)34)27(28,5)16-17-30(24)18-29(22,30)15-13-25(31)32/h9,22,24H,1,7-8,10-18H2,2-6H3,(H,31,32)(H,33,34)/b21-9-,23-20+/t22?,24?,27-,28+,29-,30+/m1/s1

InChIKey

RISFNZXKDLHMHX-FMOGTNJRSA-N

Compound name

(Z,6E)-6-[(1S,4S,8S,13R)-13-(2-carboxyethyl)-4,8-dimethyl-12-prop-1-en-2-yl-5-tetracyclo[7.5.0.01,13.04,8]tetradecanylidene]-2-methylhept-2-enoic 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]+	469.33125	213.4
[M+Na]+	491.31319	216.2
[M-H]-	467.31669	214.5
[M+NH4]+	486.35779	226.9
[M+K]+	507.28713	211.5
[M+H-H2O]+	451.32123	212.2
[M+HCOO]-	513.32217	214.2
[M+CH3COO]-	527.33782	236.6
[M+Na-2H]-	489.29864	207.6
[M]+	468.32342	213.1
[M]-	468.32452	213.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.33125

213.4

[M+Na]+

491.31319

216.2

[M-H]-

467.31669

214.5

[M+NH4]+

486.35779

226.9

[M+K]+

507.28713

211.5

[M+H-H2O]+

451.32123

212.2

[M+HCOO]-

513.32217

214.2

[M+CH3COO]-

527.33782

236.6

[M+Na-2H]-

489.29864

207.6

[M]+

468.32342

213.1

[M]-

468.32452

213.1

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

Kadsuranic acid a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe