PubChemLite - 76423-69-3 (C29H44O7)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCC(=O)OC12C(CC3(C(C1C2(C)C)C=C(CC4(C3C=C(C4=O)C)O)CO)O)O

InChI

InChI=1S/C29H44O7/c1-5-6-7-8-9-10-11-12-23(32)36-29-22(31)16-27(34)20(24(29)26(29,3)4)14-19(17-30)15-28(35)21(27)13-18(2)25(28)33/h13-14,20-22,24,30-31,34-35H,5-12,15-17H2,1-4H3

InChIKey

FEBWDDCKONYTGP-UHFFFAOYSA-N

Compound name

[1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] decanoate

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]+	505.31600	212.5
[M+Na]+	527.29794	218.2
[M-H]-	503.30144	213.9
[M+NH4]+	522.34254	224.1
[M+K]+	543.27188	215.7
[M+H-H2O]+	487.30598	211.6
[M+HCOO]-	549.30692	216.5
[M+CH3COO]-	563.32257	237.8
[M+Na-2H]-	525.28339	212.0
[M]+	504.30817	218.2
[M]-	504.30927	218.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.31600

212.5

[M+Na]+

527.29794

218.2

[M-H]-

503.30144

213.9

[M+NH4]+

522.34254

224.1

[M+K]+

543.27188

215.7

[M+H-H2O]+

487.30598

211.6

[M+HCOO]-

549.30692

216.5

[M+CH3COO]-

563.32257

237.8

[M+Na-2H]-

525.28339

212.0

[M]+

504.30817

218.2

[M]-

504.30927

218.2

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

76423-69-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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