PubChemLite - 154717-05-2 (C22H18O7)

Structural Information

Molecular Formula

SMILES

C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O

InChI

InChI=1S/C22H18O7/c23-17-18(24)20(21(26)27)29-22(19(17)25)28-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9,17-20,22-25H,(H,26,27)/t17-,18-,19+,20-,22+/m0/s1

InChIKey

BUCREAQPYGLZLI-SXFAUFNYSA-N

Compound name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-pyren-1-yloxyoxane-2-carboxylic 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]+	395.11254	188.2
[M+Na]+	417.09448	194.8
[M-H]-	393.09798	191.9
[M+NH4]+	412.13908	198.4
[M+K]+	433.06842	192.2
[M+H-H2O]+	377.10252	179.3
[M+HCOO]-	439.10346	197.3
[M+CH3COO]-	453.11911	196.3
[M+Na-2H]-	415.07993	192.5
[M]+	394.10471	190.6
[M]-	394.10581	190.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

395.11254

188.2

[M+Na]+

417.09448

194.8

[M-H]-

393.09798

191.9

[M+NH4]+

412.13908

198.4

[M+K]+

433.06842

192.2

[M+H-H2O]+

377.10252

179.3

[M+HCOO]-

439.10346

197.3

[M+CH3COO]-

453.11911

196.3

[M+Na-2H]-

415.07993

192.5

[M]+

394.10471

190.6

[M]-

394.10581

190.6

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

154717-05-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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