PubChemLite - Garcinuntine (C30H44O3)

Structural Information

Molecular Formula

SMILES

CC(/C=C/C=C(\C)/C(=O)O)[C@H]1CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C

InChI

InChI=1S/C30H44O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h8-10,14,19,21,23-24H,11-13,15-18H2,1-7H3,(H,32,33)/b9-8+,20-10+/t19?,21-,23-,24+,28-,29-,30+/m1/s1

InChIKey

COLRVPSSLKBNHE-RVJSFQOVSA-N

Compound name

(2E,4E)-2-methyl-6-[(5R,8S,10S,13R,14S,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hepta-2,4-dienoic 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]+	453.33632	212.8
[M+Na]+	475.31826	216.6
[M-H]-	451.32176	214.5
[M+NH4]+	470.36286	233.4
[M+K]+	491.29220	209.7
[M+H-H2O]+	435.32630	207.7
[M+HCOO]-	497.32724	216.0
[M+CH3COO]-	511.34289	235.7
[M+Na-2H]-	473.30371	207.6
[M]+	452.32849	207.8
[M]-	452.32959	207.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.33632

212.8

[M+Na]+

475.31826

216.6

[M-H]-

451.32176

214.5

[M+NH4]+

470.36286

233.4

[M+K]+

491.29220

209.7

[M+H-H2O]+

435.32630

207.7

[M+HCOO]-

497.32724

216.0

[M+CH3COO]-

511.34289

235.7

[M+Na-2H]-

473.30371

207.6

[M]+

452.32849

207.8

[M]-

452.32959

207.8

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

Garcinuntine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe