PubChemLite - 77809-89-3 (C28H38O5)

Structural Information

Molecular Formula

SMILES

CC1CCC2C(C2(C)C)C3C14CCC3(C(C5=C(C(=C(C(=C5O4)C=O)O)C=O)O)CC(C)C)C

InChI

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

InChIKey

BIAFCXUFUQOOMP-UHFFFAOYSA-N

Compound name

5,7-dihydroxy-10,13,13,17-tetramethyl-9-(2-methylpropyl)-2-oxapentacyclo[8.7.2.01,11.03,8.012,14]nonadeca-3,5,7-triene-4,6-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	197.1
[M+Na]+	477.26112	206.1
[M-H]-	453.26462	204.9
[M+NH4]+	472.30572	208.6
[M+K]+	493.23506	202.8
[M+H-H2O]+	437.26916	195.9
[M+HCOO]-	499.27010	202.6
[M+CH3COO]-	513.28575	204.1
[M+Na-2H]-	475.24657	195.9
[M]+	454.27135	199.1
[M]-	454.27245	199.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.27918

197.1

[M+Na]+

477.26112

206.1

[M-H]-

453.26462

204.9

[M+NH4]+

472.30572

208.6

[M+K]+

493.23506

202.8

[M+H-H2O]+

437.26916

195.9

[M+HCOO]-

499.27010

202.6

[M+CH3COO]-

513.28575

204.1

[M+Na-2H]-

475.24657

195.9

[M]+

454.27135

199.1

[M]-

454.27245

199.1

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

77809-89-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe