PubChemLite - Traversianal (C20H28O3)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC(=O)[C@]/2([C@@H]1C[C@]3(CC[C@@H]([C@@H]3C/C=C2/C=O)C(=C)C)C)O

InChI

InChI=1S/C20H28O3/c1-12(2)15-7-8-19(4)10-17-13(3)9-18(22)20(17,23)14(11-21)5-6-16(15)19/h5,11,13,15-17,23H,1,6-10H2,2-4H3/b14-5-/t13-,15-,16+,17-,19-,20+/m1/s1

InChIKey

QXVAWAHULUVLPT-FHIBGDQLSA-N

Compound name

(1R,3R,4R,7R,8E,11S,12S)-7-hydroxy-1,4-dimethyl-6-oxo-12-prop-1-en-2-yltricyclo[9.3.0.03,7]tetradec-8-ene-8-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]+	317.21114	196.3
[M+Na]+	339.19308	201.1
[M-H]-	315.19658	198.0
[M+NH4]+	334.23768	206.6
[M+K]+	355.16702	199.1
[M+H-H2O]+	299.20112	193.1
[M+HCOO]-	361.20206	201.6
[M+CH3COO]-	375.21771	232.8
[M+Na-2H]-	337.17853	190.1
[M]+	316.20331	194.5
[M]-	316.20441	194.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

317.21114

196.3

[M+Na]+

339.19308

201.1

[M-H]-

315.19658

198.0

[M+NH4]+

334.23768

206.6

[M+K]+

355.16702

199.1

[M+H-H2O]+

299.20112

193.1

[M+HCOO]-

361.20206

201.6

[M+CH3COO]-

375.21771

232.8

[M+Na-2H]-

337.17853

190.1

[M]+

316.20331

194.5

[M]-

316.20441

194.5

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

Traversianal

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe