CID 37837

Strophanthidin 3-benzoate

Structural Information

Molecular Formula
C30H36O7
SMILES
C[C@]12CCC3C([C@]1(CCC2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)OC(=O)C6=CC=CC=C6)C=O)O
InChI
InChI=1S/C30H36O7/c1-27-11-8-23-24(30(27,35)14-10-22(27)20-15-25(32)36-17-20)9-13-29(34)16-21(7-12-28(23,29)18-31)37-26(33)19-5-3-2-4-6-19/h2-6,15,18,21-24,34-35H,7-14,16-17H2,1H3/t21-,22?,23?,24?,27+,28-,29-,30-/m0/s1
InChIKey
MDJKDJJYSDHBSV-HSEJSDLCSA-N
Compound name
[(3S,5S,10S,13R,14S)-10-formyl-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

508.2461 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.25338 221.2
[M+Na]+ 531.23532 224.8
[M-H]- 507.23882 229.1
[M+NH4]+ 526.27992 237.8
[M+K]+ 547.20926 220.5
[M+H-H2O]+ 491.24336 213.5
[M+HCOO]- 553.24430 225.1
[M+CH3COO]- 567.25995 226.7
[M+Na-2H]- 529.22077 218.4
[M]+ 508.24555 216.4
[M]- 508.24665 216.4
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.