CID 454226

7-deoxypancratistatin tetraacetate

Structural Information

Molecular Formula
C22H23NO11
SMILES
CC(=O)O[C@H]1[C@H]([C@H]2C([C@H]([C@@H]1OC(=O)C)OC(=O)C)C3=CC4=C(C=C3C(=O)N2)OCO4)OC(=O)C
InChI
InChI=1S/C22H23NO11/c1-8(24)31-18-16-12-5-14-15(30-7-29-14)6-13(12)22(28)23-17(16)19(32-9(2)25)21(34-11(4)27)20(18)33-10(3)26/h5-6,16-21H,7H2,1-4H3,(H,23,28)/t16?,17-,18-,19+,20+,21+/m1/s1
InChIKey
QFDOYHJWDVZRDI-XZCODKSBSA-N
Compound name
[(1R,2S,3S,4S,4aR)-2,3,4-triacetyloxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

477.1271 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.13438 200.6
[M+Na]+ 500.11632 204.9
[M-H]- 476.11982 204.6
[M+NH4]+ 495.16092 207.9
[M+K]+ 516.09026 207.6
[M+H-H2O]+ 460.12436 194.6
[M+HCOO]- 522.12530 207.1
[M+CH3COO]- 536.14095 237.9
[M+Na-2H]- 498.10177 198.2
[M]+ 477.12655 207.4
[M]- 477.12765 207.4
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.