CID 441597

Pancratistatin

Structural Information

Molecular Formula
C14H15NO8
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

compound 2d structure
2
Annotation Hits

84
References

22651
Patents

325.07977 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.087046 168.6
[M+Na]+ 348.068988 176.4
[M-H]- 324.072494 167.6
[M+NH4]+ 343.113593 180.0
[M+K]+ 364.042928 174.1
[M+H-H2O]+ 308.077030 164.0
[M+HCOO]- 370.077971 173.1
[M+CH3COO]- 384.093621 177.1
[M+Na-2H]- 346.054436 170.1
[M]+ 325.07922142 166.1
[M]- 325.08031858 166.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.