PubChemLite - 87687-52-3 (C34H26O22)

Structural Information

Molecular Formula

SMILES

C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O1)O)O)O)O)O)O

InChI

InChI=1S/C34H26O22/c35-12-1-8(2-13(36)21(12)41)30(48)55-29-27(47)34(56-31(49)9-3-14(37)22(42)15(38)4-9)53-18-7-52-32(50)10-5-16(39)23(43)25(45)19(10)20-11(33(51)54-28(18)29)6-17(40)24(44)26(20)46/h1-6,18,27-29,34-47H,7H2

InChIKey

NLDMNSXOCDLTTB-UHFFFAOYSA-N

Compound name

[3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-13-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 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]+	787.09883	261.9
[M+Na]+	809.08077	264.4
[M+NH4]+	804.12537	264.0
[M+K]+	825.05471	270.4
[M-H]-	785.08427	258.8
[M+Na-2H]-	807.06622	284.6
[M]+	786.09100	262.4
[M]-	786.09210	262.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

787.09883

261.9

[M+Na]+

809.08077

264.4

[M+NH4]+

804.12537

264.0

[M+K]+

825.05471

270.4

[M-H]-

785.08427

258.8

[M+Na-2H]-

807.06622

284.6

[M]+

786.09100

262.4

[M]-

786.09210

262.4

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

87687-52-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe