PubChemLite - (1ar,2e,5ar,6s,11as,13ar)-1,1a,4,5,5a,6,11a,12,13,13a-decahydro-7,9-dihydroxy-1,1,3,11a-tetramethyl-6-(2-methylpropyl)benzo[b]cyclopropa[5,6]cyclodeca[1,2-e]pyran-8,10-dicarboxaldehyde (C28H38O5)

Structural Information

Molecular Formula

SMILES

C/C/1=C/C2C(C2(C)C)CCC3(C(CC1)C(C4=C(C(=C(C(=C4O3)C=O)O)C=O)O)CC(C)C)C

InChI

InChI=1S/C28H38O5/c1-15(2)11-17-20-8-7-16(3)12-22-21(27(22,4)5)9-10-28(20,6)33-26-19(14-30)24(31)18(13-29)25(32)23(17)26/h12-15,17,20-22,31-32H,7-11H2,1-6H3/b16-12-

InChIKey

AGTXIGWLMDUUMQ-VBKFSLOCSA-N

Compound name

(7Z)-14,16-dihydroxy-1,5,5,8-tetramethyl-12-(2-methylpropyl)-19-oxatetracyclo[9.8.0.04,6.013,18]nonadeca-7,13,15,17-tetraene-15,17-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	206.2
[M+Na]+	477.26112	215.2
[M-H]-	453.26462	208.2
[M+NH4]+	472.30572	213.4
[M+K]+	493.23506	212.8
[M+H-H2O]+	437.26916	204.9
[M+HCOO]-	499.27010	212.2
[M+CH3COO]-	513.28575	235.4
[M+Na-2H]-	475.24657	204.4
[M]+	454.27135	210.6
[M]-	454.27245	210.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.27918

206.2

[M+Na]+

477.26112

215.2

[M-H]-

453.26462

208.2

[M+NH4]+

472.30572

213.4

[M+K]+

493.23506

212.8

[M+H-H2O]+

437.26916

204.9

[M+HCOO]-

499.27010

212.2

[M+CH3COO]-

513.28575

235.4

[M+Na-2H]-

475.24657

204.4

[M]+

454.27135

210.6

[M]-

454.27245

210.6

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

(1ar,2e,5ar,6s,11as,13ar)-1,1a,4,5,5a,6,11a,12,13,13a-decahydro-7,9-dihydroxy-1,1,3,11a-tetramethyl-6-(2-methylpropyl)benzo[b]cyclopropa[5,6]cyclodeca[1,2-e]pyran-8,10-dicarboxaldehyde

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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