CID 3067271

Digitoxigenin-3-beta-n-(carboxyvaleryl)glycyl ester

Structural Information

Molecular Formula
C31H45NO8
SMILES
C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4(C3(CC[C@@H]4C5=CC(=O)OC5)O)C)OC(=O)CNC(=O)CCCCC(=O)O
InChI
InChI=1S/C31H45NO8/c1-29-12-9-21(40-28(37)17-32-25(33)5-3-4-6-26(34)35)16-20(29)7-8-24-23(29)10-13-30(2)22(11-14-31(24,30)38)19-15-27(36)39-18-19/h15,20-24,38H,3-14,16-18H2,1-2H3,(H,32,33)(H,34,35)/t20-,21+,22-,23+,24-,29+,30-,31?/m1/s1
InChIKey
BJXQEBZDXJGTGH-GIFLSGSOSA-N
Compound name
6-[[2-[[(3S,5R,8R,9S,10S,13R,17R)-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-oxoethyl]amino]-6-oxohexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

559.3145 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 560.32178 231.2
[M+Na]+ 582.30372 229.9
[M-H]- 558.30722 234.2
[M+NH4]+ 577.34832 243.6
[M+K]+ 598.27766 227.5
[M+H-H2O]+ 542.31176 226.8
[M+HCOO]- 604.31270 232.5
[M+CH3COO]- 618.32835 250.7
[M+Na-2H]- 580.28917 225.8
[M]+ 559.31395 227.6
[M]- 559.31505 227.6
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.