CID 454227

7-deoxypancratistatin triacetate

Structural Information

Molecular Formula
C20H21NO10
SMILES
CC(=O)O[C@H]1[C@H]([C@H]2C([C@H]([C@@H]1OC(=O)C)O)C3=CC4=C(C=C3C(=O)N2)OCO4)OC(=O)C
InChI
InChI=1S/C20H21NO10/c1-7(22)29-17-15-14(16(25)18(30-8(2)23)19(17)31-9(3)24)10-4-12-13(28-6-27-12)5-11(10)20(26)21-15/h4-5,14-19,25H,6H2,1-3H3,(H,21,26)/t14?,15-,16-,17+,18+,19+/m1/s1
InChIKey
PNXJTICIFJPDLW-KLYWPCCFSA-N
Compound name
[(1R,2S,3S,4S,4aR)-2,3-diacetyloxy-1-hydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

435.11655 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.12383 192.6
[M+Na]+ 458.10577 197.7
[M-H]- 434.10927 195.6
[M+NH4]+ 453.15037 201.2
[M+K]+ 474.07971 199.1
[M+H-H2O]+ 418.11381 186.8
[M+HCOO]- 480.11475 198.9
[M+CH3COO]- 494.13040 228.0
[M+Na-2H]- 456.09122 191.2
[M]+ 435.11600 197.0
[M]- 435.11710 197.0
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.