PubChemLite - Lunatoic acid (C21H23ClO7)

Structural Information

Molecular Formula

SMILES

CC[C@H](C)C[C@H](C)C(=O)O[C@]1(C(=O)C2=COC(=CC2=C(C1=O)Cl)/C=C/C(=O)O)C

InChI

InChI=1S/C21H23ClO7/c1-5-11(2)8-12(3)20(27)29-21(4)18(25)15-10-28-13(6-7-16(23)24)9-14(15)17(22)19(21)26/h6-7,9-12H,5,8H2,1-4H3,(H,23,24)/b7-6+/t11-,12-,21-/m0/s1

InChIKey

FIRZLNYIXDSGJM-QOIWPFIPSA-N

Compound name

(E)-3-[(7S)-5-chloro-7-[(2S,4S)-2,4-dimethylhexanoyl]oxy-7-methyl-6,8-dioxoisochromen-3-yl]prop-2-enoic 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]+	423.12050	189.5
[M+Na]+	445.10244	196.9
[M-H]-	421.10594	193.2
[M+NH4]+	440.14704	202.0
[M+K]+	461.07638	194.5
[M+H-H2O]+	405.11048	185.4
[M+HCOO]-	467.11142	198.7
[M+CH3COO]-	481.12707	225.9
[M+Na-2H]-	443.08789	187.6
[M]+	422.11267	197.4
[M]-	422.11377	197.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.12050

189.5

[M+Na]+

445.10244

196.9

[M-H]-

421.10594

193.2

[M+NH4]+

440.14704

202.0

[M+K]+

461.07638

194.5

[M+H-H2O]+

405.11048

185.4

[M+HCOO]-

467.11142

198.7

[M+CH3COO]-

481.12707

225.9

[M+Na-2H]-

443.08789

187.6

[M]+

422.11267

197.4

[M]-

422.11377

197.4

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

Lunatoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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