PubChemLite - 103744-87-2 (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(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O

InChI

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

InChIKey

NALYUPYCMXELRP-UHFFFAOYSA-N

Compound name

[6,7,8,11,12,13,22-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-23-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	271.1
[M+Na]+	809.08077	276.2
[M-H]-	785.08427	270.2
[M+NH4]+	804.12537	273.0
[M+K]+	825.05471	265.3
[M+H-H2O]+	769.08881	259.9
[M+HCOO]-	831.08975	274.1
[M+CH3COO]-	845.10540	277.2
[M+Na-2H]-	807.06622	291.6
[M]+	786.09100	284.9
[M]-	786.09210	284.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

787.09883

271.1

[M+Na]+

809.08077

276.2

[M-H]-

785.08427

270.2

[M+NH4]+

804.12537

273.0

[M+K]+

825.05471

265.3

[M+H-H2O]+

769.08881

259.9

[M+HCOO]-

831.08975

274.1

[M+CH3COO]-

845.10540

277.2

[M+Na-2H]-

807.06622

291.6

[M]+

786.09100

284.9

[M]-

786.09210

284.9

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

103744-87-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe