PubChemLite - Sanguiin h1 (C34H26O22)

Structural Information

Molecular Formula

SMILES

C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C3C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O3)O)O)O)O)O)O)O

InChI

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

InChIKey

WKPZPHSGAOCQCK-UHFFFAOYSA-N

Compound name

[3,4,5,14,20,21,22-heptahydroxy-8,17-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-13-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]+	787.09883	274.2
[M+Na]+	809.08077	279.5
[M-H]-	785.08427	273.6
[M+NH4]+	804.12537	276.3
[M+K]+	825.05471	268.4
[M+H-H2O]+	769.08881	263.6
[M+HCOO]-	831.08975	277.3
[M+CH3COO]-	845.10540	280.4
[M+Na-2H]-	807.06622	295.2
[M]+	786.09100	288.1
[M]-	786.09210	288.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

787.09883

274.2

[M+Na]+

809.08077

279.5

[M-H]-

785.08427

273.6

[M+NH4]+

804.12537

276.3

[M+K]+

825.05471

268.4

[M+H-H2O]+

769.08881

263.6

[M+HCOO]-

831.08975

277.3

[M+CH3COO]-

845.10540

280.4

[M+Na-2H]-

807.06622

295.2

[M]+

786.09100

288.1

[M]-

786.09210

288.1

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

Sanguiin h1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe