PubChemLite - Kadsuric acid (C30H46O4)

Structural Information

Molecular Formula

SMILES

C[C@H](CC/C=C(/C)\C(=O)O)[C@H]1CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@H]([C@]3(C)CCC(=O)O)C(=C)C)C)C

InChI

InChI=1S/C30H46O4/c1-19(2)22-11-12-25-24(28(22,5)16-15-26(31)32)14-18-29(6)23(13-17-30(25,29)7)20(3)9-8-10-21(4)27(33)34/h10,14,20,22-23,25H,1,8-9,11-13,15-18H2,2-7H3,(H,31,32)(H,33,34)/b21-10-/t20-,22+,23-,25-,28+,29-,30+/m1/s1

InChIKey

JGNPDWQZTUZFHK-UFBUDVPFSA-N

Compound name

(Z,6R)-6-[(3R,3aR,6S,7S,9aS,9bS)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8,9,9a-octahydrocyclopenta[a]naphthalen-3-yl]-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]+	471.34688	218.4
[M+Na]+	493.32882	219.7
[M-H]-	469.33232	217.8
[M+NH4]+	488.37342	234.6
[M+K]+	509.30276	214.5
[M+H-H2O]+	453.33686	215.3
[M+HCOO]-	515.33780	221.8
[M+CH3COO]-	529.35345	238.3
[M+Na-2H]-	491.31427	210.1
[M]+	470.33905	215.6
[M]-	470.34015	215.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.34688

218.4

[M+Na]+

493.32882

219.7

[M-H]-

469.33232

217.8

[M+NH4]+

488.37342

234.6

[M+K]+

509.30276

214.5

[M+H-H2O]+

453.33686

215.3

[M+HCOO]-

515.33780

221.8

[M+CH3COO]-

529.35345

238.3

[M+Na-2H]-

491.31427

210.1

[M]+

470.33905

215.6

[M]-

470.34015

215.6

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

Kadsuric acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe