PubChemLite - Stellatate (C25H38O2)

Structural Information

Molecular Formula

SMILES

C/C/1=C\CC/C(=C/C[C@]2(CC[C@@H]3[C@H](CC[C@]3([C@@H]2CC1)C)C(=C)C)C)/C(=O)O

InChI

InChI=1S/C25H38O2/c1-17(2)20-12-16-25(5)21(20)13-15-24(4)14-11-19(23(26)27)8-6-7-18(3)9-10-22(24)25/h7,11,20-22H,1,6,8-10,12-16H2,2-5H3,(H,26,27)/b18-7+,19-11-/t20-,21-,22-,24+,25-/m1/s1

InChIKey

FSKFLBQJBSQQKA-DMZCBJAKSA-N

Compound name

(1R,3Z,7E,11R,12R,15S,16R)-1,8,12-trimethyl-15-prop-1-en-2-yltricyclo[9.7.0.012,16]octadeca-3,7-diene-4-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	194.8
[M+Na]+	393.27639	198.1
[M-H]-	369.27989	194.8
[M+NH4]+	388.32099	211.5
[M+K]+	409.25033	193.4
[M+H-H2O]+	353.28443	192.8
[M+HCOO]-	415.28537	203.1
[M+CH3COO]-	429.30102	214.4
[M+Na-2H]-	391.26184	189.3
[M]+	370.28662	185.9
[M]-	370.28772	185.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

371.29445

194.8

[M+Na]+

393.27639

198.1

[M-H]-

369.27989

194.8

[M+NH4]+

388.32099

211.5

[M+K]+

409.25033

193.4

[M+H-H2O]+

353.28443

192.8

[M+HCOO]-

415.28537

203.1

[M+CH3COO]-

429.30102

214.4

[M+Na-2H]-

391.26184

189.3

[M]+

370.28662

185.9

[M]-

370.28772

185.9

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

Stellatate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe