PubChemLite - Quiannulatate (C25H38O2)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC[C@]23[C@H]1CC[C@]2(C(=C4[C@@H]3C[C@@H]5[C@@H](CC[C@]5(C4)C(=O)O)C(C)C)C)C

InChI

InChI=1S/C25H38O2/c1-14(2)17-7-10-24(22(26)27)13-18-16(4)23(5)9-8-19-15(3)6-11-25(19,23)21(18)12-20(17)24/h14-15,17,19-21H,6-13H2,1-5H3,(H,26,27)/t15-,17+,19+,20-,21+,23+,24-,25-/m1/s1

InChIKey

XXBPHKHKRDOYCF-JSCOTLTNSA-N

Compound name

(1S,2R,5R,6S,9R,13R,16S,17R)-5,9,10-trimethyl-16-propan-2-ylpentacyclo[9.7.0.02,6.02,9.013,17]octadec-10-ene-13-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]+	371.29445	200.5
[M+Na]+	393.27639	206.1
[M-H]-	369.27989	206.2
[M+NH4]+	388.32099	228.3
[M+K]+	409.25033	199.1
[M+H-H2O]+	353.28443	198.3
[M+HCOO]-	415.28537	209.9
[M+CH3COO]-	429.30102	209.1
[M+Na-2H]-	391.26184	192.1
[M]+	370.28662	197.3
[M]-	370.28772	197.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

371.29445

200.5

[M+Na]+

393.27639

206.1

[M-H]-

369.27989

206.2

[M+NH4]+

388.32099

228.3

[M+K]+

409.25033

199.1

[M+H-H2O]+

353.28443

198.3

[M+HCOO]-

415.28537

209.9

[M+CH3COO]-

429.30102

209.1

[M+Na-2H]-

391.26184

192.1

[M]+

370.28662

197.3

[M]-

370.28772

197.3

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

Quiannulatate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe