PubChemLite - Pseudolaric acid c (C21H26O7)

Structural Information

Molecular Formula

SMILES

C/C(=C\C=C\[C@@]1([C@@H]2CC[C@@]3([C@@]2(CCC(=CC3)C(=O)OC)O)C(=O)O1)C)/C(=O)O

InChI

InChI=1S/C21H26O7/c1-13(16(22)23)5-4-9-19(2)15-8-11-20(18(25)28-19)10-6-14(17(24)27-3)7-12-21(15,20)26/h4-6,9,15,26H,7-8,10-12H2,1-3H3,(H,22,23)/b9-4+,13-5+/t15-,19+,20+,21-/m0/s1

InChIKey

RBXVTEUAOTYIME-GPGKBOPFSA-N

Compound name

(2E,4E)-5-[(1R,7S,8R,9R)-7-hydroxy-4-methoxycarbonyl-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoic 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]+	391.17513	186.3
[M+Na]+	413.15707	189.8
[M-H]-	389.16057	189.8
[M+NH4]+	408.20167	202.7
[M+K]+	429.13101	190.1
[M+H-H2O]+	373.16511	182.9
[M+HCOO]-	435.16605	195.4
[M+CH3COO]-	449.18170	214.8
[M+Na-2H]-	411.14252	186.3
[M]+	390.16730	183.5
[M]-	390.16840	183.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.17513

186.3

[M+Na]+

413.15707

189.8

[M-H]-

389.16057

189.8

[M+NH4]+

408.20167

202.7

[M+K]+

429.13101

190.1

[M+H-H2O]+

373.16511

182.9

[M+HCOO]-

435.16605

195.4

[M+CH3COO]-

449.18170

214.8

[M+Na-2H]-

411.14252

186.3

[M]+

390.16730

183.5

[M]-

390.16840

183.5

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

Pseudolaric acid c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe