CID 145981326

Cyanobufalin a

Structural Information

Molecular Formula
C27H32ClNO6
SMILES
C[C@]12CC[C@H]3C(=CC[C@@H]4[C@@]3(C=C[C@@H](C4(C)C)OC(=O)N)C=O)[C@]1(C[C@@H]([C@@H]2C5=COC(=O)C=C5)Cl)O
InChI
InChI=1S/C27H32ClNO6/c1-24(2)19-6-5-17-16(26(19,14-30)11-9-20(24)35-23(29)32)8-10-25(3)22(18(28)12-27(17,25)33)15-4-7-21(31)34-13-15/h4-5,7,9,11,13-14,16,18-20,22,33H,6,8,10,12H2,1-3H3,(H2,29,32)/t16-,18-,19-,20-,22-,25+,26-,27-/m0/s1
InChIKey
LGQRKPYKYDALST-ZDQYYBRASA-N
Compound name
[(3S,5S,9S,10R,13R,14R,16S,17R)-16-chloro-10-formyl-14-hydroxy-4,4,13-trimethyl-17-(6-oxopyran-3-yl)-5,6,9,11,12,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-3-yl] carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

501.1918 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.19908 213.6
[M+Na]+ 524.18102 222.6
[M-H]- 500.18452 220.9
[M+NH4]+ 519.22562 231.5
[M+K]+ 540.15496 217.9
[M+H-H2O]+ 484.18906 207.3
[M+HCOO]- 546.19000 218.4
[M+CH3COO]- 560.20565 221.5
[M+Na-2H]- 522.16647 215.0
[M]+ 501.19125 216.0
[M]- 501.19235 216.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.