PubChemLite - 3-(2-hydroxypropan-2-yl)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione (C35H52O5)

Structural Information

Molecular Formula

SMILES

CC(C)C(=O)C12C(=O)C(=C3C(C1=O)(CC(C2(C)CCC=C(C)C)CC=C(C)C)CC(O3)C(C)(C)O)CC=C(C)C

InChI

InChI=1S/C35H52O5/c1-21(2)13-12-18-33(11)25(16-14-22(3)4)19-34-20-27(32(9,10)39)40-30(34)26(17-15-23(5)6)29(37)35(33,31(34)38)28(36)24(7)8/h13-15,24-25,27,39H,12,16-20H2,1-11H3

InChIKey

SUOQGZCCNGMYHT-UHFFFAOYSA-N

Compound name

3-(2-hydroxypropan-2-yl)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione

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]+	553.38878	230.4
[M+Na]+	575.37072	232.5
[M-H]-	551.37422	231.1
[M+NH4]+	570.41532	243.5
[M+K]+	591.34466	229.0
[M+H-H2O]+	535.37876	228.9
[M+HCOO]-	597.37970	231.9
[M+CH3COO]-	611.39535	258.5
[M+Na-2H]-	573.35617	223.6
[M]+	552.38095	234.0
[M]-	552.38205	234.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.38878

230.4

[M+Na]+

575.37072

232.5

[M-H]-

551.37422

231.1

[M+NH4]+

570.41532

243.5

[M+K]+

591.34466

229.0

[M+H-H2O]+

535.37876

228.9

[M+HCOO]-

597.37970

231.9

[M+CH3COO]-

611.39535

258.5

[M+Na-2H]-

573.35617

223.6

[M]+

552.38095

234.0

[M]-

552.38205

234.0

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

3-(2-hydroxypropan-2-yl)-9-methyl-6,10-bis(3-methylbut-2-enyl)-9-(4-methylpent-3-enyl)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.01,5]dodec-5-ene-7,12-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe