CID 3035064

3-dimethylaminoacetyl strophanthidin

Structural Information

Molecular Formula
C27H39NO7
SMILES
C[C@]12CC[C@H]3[C@H](C1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)OC(=O)CN(C)C)C=O)O
InChI
InChI=1S/C27H39NO7/c1-24-8-5-20-21(27(24,33)11-7-19(24)17-12-22(30)34-15-17)6-10-26(32)13-18(4-9-25(20,26)16-29)35-23(31)14-28(2)3/h12,16,18-21,32-33H,4-11,13-15H2,1-3H3/t18-,19+,20-,21+,24+,25-,26-,27?/m0/s1
InChIKey
PRAYBZARQMSRQG-ASOFOFSQSA-N
Compound name
[(3S,5S,8R,9S,10S,13R,17R)-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] 2-(dimethylamino)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

489.27264 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.27992 212.7
[M+Na]+ 512.26186 215.4
[M-H]- 488.26536 218.2
[M+NH4]+ 507.30646 231.0
[M+K]+ 528.23580 213.1
[M+H-H2O]+ 472.26990 208.1
[M+HCOO]- 534.27084 217.6
[M+CH3COO]- 548.28649 238.9
[M+Na-2H]- 510.24731 211.1
[M]+ 489.27209 210.1
[M]- 489.27319 210.1
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.