4,6-dihydroxy-15-(3-hydroxy-6-methyl-5-oxoheptan-2-yl)-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid (C30H48O6)

Structural Information

Molecular Formula

SMILES

CC(C)C(=O)CC(C(C)C1CCC2(C1(CCC34C2CCC5C3(C4)C(CC(C5(C)C(=O)O)O)O)C)C)O

InChI

InChI=1S/C30H48O6/c1-16(2)19(31)13-20(32)17(3)18-9-10-27(5)21-7-8-22-28(6,25(35)36)23(33)14-24(34)30(22)15-29(21,30)12-11-26(18,27)4/h16-18,20-24,32-34H,7-15H2,1-6H3,(H,35,36)

InChIKey

ULQMFCLUVWBZLS-UHFFFAOYSA-N

Compound name

4,6-dihydroxy-15-(3-hydroxy-6-methyl-5-oxoheptan-2-yl)-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid

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]+	505.352376	215.8
[M+Na]+	527.334318	218.3
[M-H]-	503.337824	215.5
[M+NH4]+	522.378923	229.1
[M+K]+	543.308258	216.5
[M+H-H2O]+	487.342360	216.2
[M+HCOO]-	549.343301	209.8
[M+CH3COO]-	563.358951	241.3
[M+Na-2H]-	525.319766	211.1
[M]+	504.34455142	215.5
[M]-	504.34564858	215.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.352376

215.8

[M+Na]+

527.334318

218.3

[M-H]-

503.337824

215.5

[M+NH4]+

522.378923

229.1

[M+K]+

543.308258

216.5

[M+H-H2O]+

487.342360

216.2

[M+HCOO]-

549.343301

209.8

[M+CH3COO]-

563.358951

241.3

[M+Na-2H]-

525.319766

211.1

[M]+

504.34455142

215.5

[M]-

504.34564858

215.5

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

4,6-dihydroxy-15-(3-hydroxy-6-methyl-5-oxoheptan-2-yl)-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe