PubChemLite - Nepitrin (C22H22O12)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC(=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

InChI

InChI=1S/C22H22O12/c1-31-21-14(33-22-20(30)19(29)17(27)15(7-23)34-22)6-13-16(18(21)28)11(26)5-12(32-13)8-2-3-9(24)10(25)4-8/h2-6,15,17,19-20,22-25,27-30H,7H2,1H3/t15-,17-,19+,20-,22-/m1/s1

InChIKey

DMXHXBGUNHLMQO-IWLDQSELSA-N

Compound name

2-(3,4-dihydroxyphenyl)-5-hydroxy-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-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]+	479.11838	208.3
[M+Na]+	501.10032	214.6
[M-H]-	477.10382	212.7
[M+NH4]+	496.14492	209.6
[M+K]+	517.07426	215.7
[M+H-H2O]+	461.10836	198.5
[M+HCOO]-	523.10930	215.4
[M+CH3COO]-	537.12495	230.8
[M+Na-2H]-	499.08577	207.0
[M]+	478.11055	212.3
[M]-	478.11165	212.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.11838

208.3

[M+Na]+

501.10032

214.6

[M-H]-

477.10382

212.7

[M+NH4]+

496.14492

209.6

[M+K]+

517.07426

215.7

[M+H-H2O]+

461.10836

198.5

[M+HCOO]-

523.10930

215.4

[M+CH3COO]-

537.12495

230.8

[M+Na-2H]-

499.08577

207.0

[M]+

478.11055

212.3

[M]-

478.11165

212.3

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

Nepitrin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe