PubChemLite - Isochamaejasmin (C30H22O10)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)[C@H]4[C@@H](OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O)O

InChI

InChI=1S/C30H22O10/c31-15-5-1-13(2-6-15)29-25(27(37)23-19(35)9-17(33)11-21(23)39-29)26-28(38)24-20(36)10-18(34)12-22(24)40-30(26)14-3-7-16(32)8-4-14/h1-12,25-26,29-36H/t25-,26+,29+,30-

InChIKey

RNQBLQALVMHBKH-SQYWJIFTSA-N

Compound name

(2S,3R)-3-[(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-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]+	543.12858	229.4
[M+Na]+	565.11052	235.4
[M-H]-	541.11402	238.3
[M+NH4]+	560.15512	228.8
[M+K]+	581.08446	234.5
[M+H-H2O]+	525.11856	217.3
[M+HCOO]-	587.11950	234.0
[M+CH3COO]-	601.13515	234.2
[M+Na-2H]-	563.09597	227.2
[M]+	542.12075	229.0
[M]-	542.12185	229.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.12858

229.4

[M+Na]+

565.11052

235.4

[M-H]-

541.11402

238.3

[M+NH4]+

560.15512

228.8

[M+K]+

581.08446

234.5

[M+H-H2O]+

525.11856

217.3

[M+HCOO]-

587.11950

234.0

[M+CH3COO]-

601.13515

234.2

[M+Na-2H]-

563.09597

227.2

[M]+

542.12075

229.0

[M]-

542.12185

229.0

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

Isochamaejasmin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe