Compound np-011910 (C23H32O6)

Structural Information

Molecular Formula

SMILES

C/C=C/C=C/C=C/C(=O)O[C@@H]1C=C(C([C@@]2([C@@H]1C(CCC2)(C)C)C)(C(=O)O)O)CO

InChI

InChI=1S/C23H32O6/c1-5-6-7-8-9-11-18(25)29-17-14-16(15-24)23(28,20(26)27)22(4)13-10-12-21(2,3)19(17)22/h5-9,11,14,17,19,24,28H,10,12-13,15H2,1-4H3,(H,26,27)/b6-5+,8-7+,11-9+/t17-,19+,22+,23?/m1/s1

InChIKey

WQJXWXRSOBXAGZ-ZGUWDZGWSA-N

Compound name

(4R,4aS,8aS)-1-hydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-4-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxy-4a,6,7,8-tetrahydro-4H-naphthalene-1-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]+	405.227156	194.1
[M+Na]+	427.209098	198.9
[M-H]-	403.212604	193.0
[M+NH4]+	422.253703	210.1
[M+K]+	443.183038	194.4
[M+H-H2O]+	387.217140	190.8
[M+HCOO]-	449.218081	203.3
[M+CH3COO]-	463.233731	216.9
[M+Na-2H]-	425.194546	193.3
[M]+	404.21933142	193.4
[M]-	404.22042858	193.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.227156

194.1

[M+Na]+

427.209098

198.9

[M-H]-

403.212604

193.0

[M+NH4]+

422.253703

210.1

[M+K]+

443.183038

194.4

[M+H-H2O]+

387.217140

190.8

[M+HCOO]-

449.218081

203.3

[M+CH3COO]-

463.233731

216.9

[M+Na-2H]-

425.194546

193.3

[M]+

404.21933142

193.4

[M]-

404.22042858

193.4

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

Compound np-011910

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe