PubChemLite - Bis(helenalinyl)malonate (C33H36O10)

Structural Information

Molecular Formula

SMILES

CC1CC2C(C(C3(C1C=CC3=O)C)OC(=O)CC(=O)OC4C5C(CC(C6C4(C(=O)C=C6)C)C)OC(=O)C5=C)C(=C)C(=O)O2

InChI

InChI=1S/C33H36O10/c1-14-11-20-26(16(3)30(38)40-20)28(32(5)18(14)7-9-22(32)34)42-24(36)13-25(37)43-29-27-17(4)31(39)41-21(27)12-15(2)19-8-10-23(35)33(19,29)6/h7-10,14-15,18-21,26-29H,3-4,11-13H2,1-2,5-6H3

InChIKey

YTQIEACOYYTJSM-UHFFFAOYSA-N

Compound name

bis(5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl) propanedioate

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]+	593.23811	233.6
[M+Na]+	615.22005	233.7
[M+NH4]+	610.26465	236.3
[M+K]+	631.19399	236.0
[M-H]-	591.22355	233.4
[M+Na-2H]-	613.20550	227.4
[M]+	592.23028	233.3
[M]-	592.23138	233.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

593.23811

233.6

[M+Na]+

615.22005

233.7

[M+NH4]+

610.26465

236.3

[M+K]+

631.19399

236.0

[M-H]-

591.22355

233.4

[M+Na-2H]-

613.20550

227.4

[M]+

592.23028

233.3

[M]-

592.23138

233.3

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

Bis(helenalinyl)malonate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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