CID 203444

Tetraformyl-digitoxin

Structural Information

Molecular Formula
C45H64O17
SMILES
CC1C(C(CC(O1)OC2C(OC(CC2OC=O)OC3C(OC(CC3OC=O)OC4CCC5(C(C4)CCC6C5CCC7(C6(CCC7C8=CC(=O)OC8)O)C)C)C)C)OC=O)OC=O
InChI
InChI=1S/C45H64O17/c1-24-40(56-23-49)33(53-20-46)16-38(57-24)61-42-26(3)59-39(18-35(42)55-22-48)62-41-25(2)58-37(17-34(41)54-21-47)60-29-8-11-43(4)28(15-29)6-7-32-31(43)9-12-44(5)30(10-13-45(32,44)51)27-14-36(50)52-19-27/h14,20-26,28-35,37-42,51H,6-13,15-19H2,1-5H3
InChIKey
FWRCXZPLTUEYGS-UHFFFAOYSA-N
Compound name
[3-[5-(4,5-diformyloxy-6-methyloxan-2-yl)oxy-4-formyloxy-6-methyloxan-2-yl]oxy-6-[[14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-4-yl] formate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

876.41437 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 877.42165 293.7
[M+Na]+ 899.40359 293.1
[M-H]- 875.40709 290.3
[M+NH4]+ 894.44819 293.3
[M+K]+ 915.37753 293.4
[M+H-H2O]+ 859.41163 286.6
[M+HCOO]- 921.41257 294.1
[M+CH3COO]- 935.42822 296.8
[M+Na-2H]- 897.38904 309.7
[M]+ 876.41382 293.0
[M]- 876.41492 293.0
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

patents stripe