PubChemLite - Pancratistatin (C14H15NO8)

Structural Information

Molecular Formula

SMILES

C1OC2=C(O1)C(=C3C(=C2)[C@@H]4[C@H]([C@@H]([C@@H]([C@H]([C@@H]4O)O)O)O)NC3=O)O

InChI

InChI=1S/C14H15NO8/c16-8-5-3-1-4-13(23-2-22-4)9(17)6(3)14(21)15-7(5)10(18)12(20)11(8)19/h1,5,7-8,10-12,16-20H,2H2,(H,15,21)/t5-,7-,8-,10+,11+,12+/m1/s1

InChIKey

VREZDOWOLGNDPW-ALTGWBOUSA-N

Compound name

(1R,2S,3S,4S,4aR,11bR)-1,2,3,4,7-pentahydroxy-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one

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]+	326.08705	168.6
[M+Na]+	348.06899	176.4
[M-H]-	324.07249	167.6
[M+NH4]+	343.11359	180.0
[M+K]+	364.04293	174.1
[M+H-H2O]+	308.07703	164.0
[M+HCOO]-	370.07797	173.1
[M+CH3COO]-	384.09362	177.1
[M+Na-2H]-	346.05444	170.1
[M]+	325.07922	166.1
[M]-	325.08032	166.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

326.08705

168.6

[M+Na]+

348.06899

176.4

[M-H]-

324.07249

167.6

[M+NH4]+

343.11359

180.0

[M+K]+

364.04293

174.1

[M+H-H2O]+

308.07703

164.0

[M+HCOO]-

370.07797

173.1

[M+CH3COO]-

384.09362

177.1

[M+Na-2H]-

346.05444

170.1

[M]+

325.07922

166.1

[M]-

325.08032

166.1

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

Pancratistatin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe