152368-24-6 (C24H36O6)

Structural Information

Molecular Formula

SMILES

CC[C@H](C)C(=O)O[C@H]1CC(=C)C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)O)O)O

InChI

InChI=1S/C24H36O6/c1-5-15(3)24(29)30-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-18(25)12-19(26)13-22(27)28/h6-7,10,15-16,18-21,23,25-26H,2,5,8-9,11-13H2,1,3-4H3,(H,27,28)/t15-,16-,18+,19+,20-,21-,23-/m0/s1

InChIKey

VOCGRWFQWIIZEJ-HGQWONQESA-N

Compound name

(3R,5R)-7-[(1S,2S,8S,8aR)-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-6-methylidene-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl]-3,5-dihydroxyheptanoic 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]+	421.258476	202.6
[M+Na]+	443.240418	203.0
[M-H]-	419.243924	200.7
[M+NH4]+	438.285023	211.4
[M+K]+	459.214358	200.2
[M+H-H2O]+	403.248460	196.3
[M+HCOO]-	465.249401	209.6
[M+CH3COO]-	479.265051	226.8
[M+Na-2H]-	441.225866	193.9
[M]+	420.25065142	201.7
[M]-	420.25174858	201.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.258476

202.6

[M+Na]+

443.240418

203.0

[M-H]-

419.243924

200.7

[M+NH4]+

438.285023

211.4

[M+K]+

459.214358

200.2

[M+H-H2O]+

403.248460

196.3

[M+HCOO]-

465.249401

209.6

[M+CH3COO]-

479.265051

226.8

[M+Na-2H]-

441.225866

193.9

[M]+

420.25065142

201.7

[M]-

420.25174858

201.7

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

152368-24-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe