PubChemLite - 56354-06-4 (C21H28O4)

Structural Information

Molecular Formula

SMILES

CCCCCC1=CC(=C2[C@@H]3C=C(CC[C@H]3C(OC2=C1)(C)C)C(=O)O)O

InChI

InChI=1S/C21H28O4/c1-4-5-6-7-13-10-17(22)19-15-12-14(20(23)24)8-9-16(15)21(2,3)25-18(19)11-13/h10-12,15-16,22H,4-9H2,1-3H3,(H,23,24)/t15-,16-/m1/s1

InChIKey

YOVRGSHRZRJTLZ-HZPDHXFCSA-N

Compound name

(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-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]+	345.20604	183.5
[M+Na]+	367.18798	195.3
[M+NH4]+	362.23258	192.2
[M+K]+	383.16192	186.8
[M-H]-	343.19148	186.5
[M+Na-2H]-	365.17343	186.0
[M]+	344.19821	186.1
[M]-	344.19931	186.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

345.20604

183.5

[M+Na]+

367.18798

195.3

[M+NH4]+

362.23258

192.2

[M+K]+

383.16192

186.8

[M-H]-

343.19148

186.5

[M+Na-2H]-

365.17343

186.0

[M]+

344.19821

186.1

[M]-

344.19931

186.1

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

56354-06-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe