PubChemLite - Granatin a (C34H24O22)

Structural Information

Molecular Formula

SMILES

C1C2C3C(C(C(O2)C(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)OC(=O)C6=CC(=O)C7(C(C6C8=C(O7)C(=C(C=C8C(=O)O3)O)O)(O)O)O)O

InChI

InChI=1S/C34H24O22/c35-10-1-6-15(23(43)20(10)40)16-7(2-11(36)21(41)24(16)44)30(46)52-5-13-26-25(45)29(28(53-13)19(6)39)55-32(48)9-4-14(38)34(51)33(49,50)18(9)17-8(31(47)54-26)3-12(37)22(42)27(17)56-34/h1-4,13,18,25-26,28-29,35-37,40-45,49-51H,5H2

InChIKey

BEAQEKRAXFQCBO-UHFFFAOYSA-N

Compound name

6,7,8,11,12,13,25,26,30,30,31,37-dodecahydroxy-17,21,36,38,39-pentaoxaoctacyclo[18.16.1.12,19.127,31.04,9.010,15.023,28.029,34]nonatriaconta-4,6,8,10,12,14,23,25,27,33-decaene-3,16,22,32,35-pentone

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]+	785.08318	266.6
[M+Na]+	807.06512	271.4
[M-H]-	783.06862	261.7
[M+NH4]+	802.10972	267.5
[M+K]+	823.03906	258.9
[M+H-H2O]+	767.07316	261.3
[M+HCOO]-	829.07410	268.8
[M+CH3COO]-	843.08975	271.9
[M+Na-2H]-	805.05057	283.3
[M]+	784.07535	275.9
[M]-	784.07645	275.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

785.08318

266.6

[M+Na]+

807.06512

271.4

[M-H]-

783.06862

261.7

[M+NH4]+

802.10972

267.5

[M+K]+

823.03906

258.9

[M+H-H2O]+

767.07316

261.3

[M+HCOO]-

829.07410

268.8

[M+CH3COO]-

843.08975

271.9

[M+Na-2H]-

805.05057

283.3

[M]+

784.07535

275.9

[M]-

784.07645

275.9

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

Granatin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe