PubChemLite - 2,4,6-trihydroxy-5-[3-methyl-1-(1,1,7-trimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl)butyl]benzene-1,3-dicarbaldehyde (C28H38O5)

Structural Information

Molecular Formula

SMILES

CC(C)CC(C1=C(C(=C(C(=C1O)C=O)O)C=O)O)C2(CCC3C2C4C(C4(C)C)CCC3=C)C

InChI

InChI=1S/C28H38O5/c1-14(2)11-20(21-25(32)17(12-29)24(31)18(13-30)26(21)33)28(6)10-9-16-15(3)7-8-19-23(22(16)28)27(19,4)5/h12-14,16,19-20,22-23,31-33H,3,7-11H2,1-2,4-6H3

InChIKey

IEWHEHWXBLPFER-UHFFFAOYSA-N

Compound name

2,4,6-trihydroxy-5-[3-methyl-1-(1,1,7-trimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl)butyl]benzene-1,3-dicarbaldehyde

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]+	455.27918	197.2
[M+Na]+	477.26112	203.7
[M-H]-	453.26462	203.0
[M+NH4]+	472.30572	207.3
[M+K]+	493.23506	201.3
[M+H-H2O]+	437.26916	195.6
[M+HCOO]-	499.27010	205.0
[M+CH3COO]-	513.28575	235.6
[M+Na-2H]-	475.24657	192.0
[M]+	454.27135	198.9
[M]-	454.27245	198.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.27918

197.2

[M+Na]+

477.26112

203.7

[M-H]-

453.26462

203.0

[M+NH4]+

472.30572

207.3

[M+K]+

493.23506

201.3

[M+H-H2O]+

437.26916

195.6

[M+HCOO]-

499.27010

205.0

[M+CH3COO]-

513.28575

235.6

[M+Na-2H]-

475.24657

192.0

[M]+

454.27135

198.9

[M]-

454.27245

198.9

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

2,4,6-trihydroxy-5-[3-methyl-1-(1,1,7-trimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl)butyl]benzene-1,3-dicarbaldehyde

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe