PubChemLite - Pronilin (C21H29ClO6S)

Structural Information

Molecular Formula

SMILES

C1C(C(C(C1O)SCC(COC2=CC(=CC=C2)Cl)O)C/C=C/CCCC(=O)O)O

InChI

InChI=1S/C21H29ClO6S/c22-14-6-5-7-16(10-14)28-12-15(23)13-29-21-17(18(24)11-19(21)25)8-3-1-2-4-9-20(26)27/h1,3,5-7,10,15,17-19,21,23-25H,2,4,8-9,11-13H2,(H,26,27)/b3-1+

InChIKey

KFUDFIMHDRJVLV-HNQUOIGGSA-N

Compound name

(E)-7-[2-[3-(3-chlorophenoxy)-2-hydroxypropyl]sulfanyl-3,5-dihydroxycyclopentyl]hept-5-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]+	445.14461	202.9
[M+Na]+	467.12655	205.8
[M-H]-	443.13005	203.2
[M+NH4]+	462.17115	212.5
[M+K]+	483.10049	198.9
[M+H-H2O]+	427.13459	197.7
[M+HCOO]-	489.13553	206.8
[M+CH3COO]-	503.15118	218.0
[M+Na-2H]-	465.11200	194.9
[M]+	444.13678	207.1
[M]-	444.13788	207.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.14461

202.9

[M+Na]+

467.12655

205.8

[M-H]-

443.13005

203.2

[M+NH4]+

462.17115

212.5

[M+K]+

483.10049

198.9

[M+H-H2O]+

427.13459

197.7

[M+HCOO]-

489.13553

206.8

[M+CH3COO]-

503.15118

218.0

[M+Na-2H]-

465.11200

194.9

[M]+

444.13678

207.1

[M]-

444.13788

207.1

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

Pronilin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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