PubChemLite - Nsc671560 (C35H30O22)

Structural Information

Molecular Formula

SMILES

COC1C(C(C(C(O1)COC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O

InChI

InChI=1S/C35H30O22/c1-52-35-30(57-34(51)14-8-21(42)27(47)22(43)9-14)29(56-33(50)13-6-19(40)26(46)20(41)7-13)28(55-32(49)12-4-17(38)25(45)18(39)5-12)23(54-35)10-53-31(48)11-2-15(36)24(44)16(37)3-11/h2-9,23,28-30,35-47H,10H2,1H3

InChIKey

KNGUIYKUPNUFQT-UHFFFAOYSA-N

Compound name

[6-methoxy-3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

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]+	803.13014	262.6
[M+Na]+	825.11208	266.0
[M+NH4]+	820.15668	265.6
[M+K]+	841.08602	269.3
[M-H]-	801.11558	260.2
[M+Na-2H]-	823.09753	287.5
[M]+	802.12231	264.0
[M]-	802.12341	264.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

803.13014

262.6

[M+Na]+

825.11208

266.0

[M+NH4]+

820.15668

265.6

[M+K]+

841.08602

269.3

[M-H]-

801.11558

260.2

[M+Na-2H]-

823.09753

287.5

[M]+

802.12231

264.0

[M]-

802.12341

264.0

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

Nsc671560

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe