PubChemLite - Graniticin (C22H20O10)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@@]2([C@@H](C[C@H](O1)C3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(O[C@@H]6[C@H]5OC(=O)C6)C)O)O)O

InChI

InChI=1S/C22H20O10/c1-5-11-15(21-8(30-5)4-10(24)32-21)19(27)13-14(17(11)25)20(28)16-12(18(13)26)7-3-9(23)22(16,29)6(2)31-7/h5-9,21,23,26,28-29H,3-4H2,1-2H3/t5?,6-,7+,8+,9-,21-,22+/m1/s1

InChIKey

QBQXQYSJPWXZJL-KGLGCEDTSA-N

Compound name

(1S,7S,11S,19R,20R,23R)-3,17,19,23-tetrahydroxy-13,20-dimethyl-8,12,21-trioxahexacyclo[17.2.2.02,18.04,16.06,14.07,11]tricosa-2(18),3,6(14),16-tetraene-5,9,15-trione

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]+	445.11293	190.7
[M+Na]+	467.09487	196.6
[M-H]-	443.09837	190.1
[M+NH4]+	462.13947	204.0
[M+K]+	483.06881	196.9
[M+H-H2O]+	427.10291	184.4
[M+HCOO]-	489.10385	185.7
[M+CH3COO]-	503.11950	196.8
[M+Na-2H]-	465.08032	195.4
[M]+	444.10510	196.5
[M]-	444.10620	196.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.11293

190.7

[M+Na]+

467.09487

196.6

[M-H]-

443.09837

190.1

[M+NH4]+

462.13947

204.0

[M+K]+

483.06881

196.9

[M+H-H2O]+

427.10291

184.4

[M+HCOO]-

489.10385

185.7

[M+CH3COO]-

503.11950

196.8

[M+Na-2H]-

465.08032

195.4

[M]+

444.10510

196.5

[M]-

444.10620

196.5

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

Graniticin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe