PubChemLite - Hydroxycyanobacterin (C22H23ClO5)

Structural Information

Molecular Formula

SMILES

CC(C)[C@]\1([C@H](C(=O)O/C1=C\C2=CC=C(C=C2)OC)CC3=CC(=C(C=C3)O)Cl)O

InChI

InChI=1S/C22H23ClO5/c1-13(2)22(26)17(10-15-6-9-19(24)18(23)11-15)21(25)28-20(22)12-14-4-7-16(27-3)8-5-14/h4-9,11-13,17,24,26H,10H2,1-3H3/b20-12-/t17-,22+/m0/s1

InChIKey

RSVNZCJGMZWPMU-ITMNURAISA-N

Compound name

(3R,4R,5Z)-3-[(3-chloro-4-hydroxyphenyl)methyl]-4-hydroxy-5-[(4-methoxyphenyl)methylidene]-4-propan-2-yloxolan-2-one

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]+	403.13068	193.3
[M+Na]+	425.11262	201.9
[M-H]-	401.11612	201.9
[M+NH4]+	420.15722	206.7
[M+K]+	441.08656	196.8
[M+H-H2O]+	385.12066	187.5
[M+HCOO]-	447.12160	206.1
[M+CH3COO]-	461.13725	217.3
[M+Na-2H]-	423.09807	190.9
[M]+	402.12285	197.8
[M]-	402.12395	197.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.13068

193.3

[M+Na]+

425.11262

201.9

[M-H]-

401.11612

201.9

[M+NH4]+

420.15722

206.7

[M+K]+

441.08656

196.8

[M+H-H2O]+

385.12066

187.5

[M+HCOO]-

447.12160

206.1

[M+CH3COO]-

461.13725

217.3

[M+Na-2H]-

423.09807

190.9

[M]+

402.12285

197.8

[M]-

402.12395

197.8

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

Hydroxycyanobacterin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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