PubChemLite - Stellatic aldehyde (C25H38O)

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

InChI

InChI=1S/C25H38O/c1-18(2)21-12-16-25(5)22(21)13-15-24(4)14-11-20(17-26)8-6-7-19(3)9-10-23(24)25/h7,11,17,21-23H,1,6,8-10,12-16H2,2-5H3/b19-7+,20-11-/t21-,22-,23-,24+,25-/m1/s1

InChIKey

LMNFYMYCUVJKKK-GXMWUZMMSA-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-carbaldehyde

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]+	355.29955	190.7
[M+Na]+	377.28149	194.9
[M-H]-	353.28499	192.1
[M+NH4]+	372.32609	208.9
[M+K]+	393.25543	189.8
[M+H-H2O]+	337.28953	188.0
[M+HCOO]-	399.29047	201.5
[M+CH3COO]-	413.30612	213.9
[M+Na-2H]-	375.26694	186.5
[M]+	354.29172	182.7
[M]-	354.29282	182.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

355.29955

190.7

[M+Na]+

377.28149

194.9

[M-H]-

353.28499

192.1

[M+NH4]+

372.32609

208.9

[M+K]+

393.25543

189.8

[M+H-H2O]+

337.28953

188.0

[M+HCOO]-

399.29047

201.5

[M+CH3COO]-

413.30612

213.9

[M+Na-2H]-

375.26694

186.5

[M]+

354.29172

182.7

[M]-

354.29282

182.7

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

Stellatic aldehyde

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe