Ns00117596 (C22H20O11)

Structural Information

Molecular Formula

SMILES

C1[C@@H]2[C@H](C3=C(O1)C=C(C=C3)OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)OC5=CC6=C(C=C25)OCO6

InChI

InChI=1S/C22H20O11/c23-16-17(24)20(21(26)27)33-22(18(16)25)31-8-1-2-9-12(3-8)28-6-11-10-4-14-15(30-7-29-14)5-13(10)32-19(9)11/h1-5,11,16-20,22-25H,6-7H2,(H,26,27)/t11-,16-,17-,18+,19-,20-,22?/m0/s1

InChIKey

PCJUMVMSWWTDAT-ONOLNTSHSA-N

Compound name

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[(1R,12R)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-yl]oxy]oxane-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]+	461.107836	194.5
[M+Na]+	483.089778	199.9
[M-H]-	459.093284	203.1
[M+NH4]+	478.134383	200.6
[M+K]+	499.063718	203.2
[M+H-H2O]+	443.097820	191.4
[M+HCOO]-	505.098761	197.5
[M+CH3COO]-	519.114411	202.4
[M+Na-2H]-	481.075226	195.0
[M]+	460.10001142	199.0
[M]-	460.10110858	199.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.107836

194.5

[M+Na]+

483.089778

199.9

[M-H]-

459.093284

203.1

[M+NH4]+

478.134383

200.6

[M+K]+

499.063718

203.2

[M+H-H2O]+

443.097820

191.4

[M+HCOO]-

505.098761

197.5

[M+CH3COO]-

519.114411

202.4

[M+Na-2H]-

481.075226

195.0

[M]+

460.10001142

199.0

[M]-

460.10110858

199.0

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

Ns00117596

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe