CID 145980885

Cyanobufalin c

Structural Information

Molecular Formula
C27H31ClO8
SMILES
C[C@]12CC[C@H]3C(=CC[C@@H]4[C@@]3([C@@H]([C@H]5[C@@H](C4(C)C)OC(=O)O5)O)C=O)[C@]1(C[C@@H]([C@@H]2C6=COC(=O)C=C6)Cl)O
InChI
InChI=1S/C27H31ClO8/c1-24(2)17-6-5-15-14(26(17,12-29)21(31)20-22(24)36-23(32)35-20)8-9-25(3)19(16(28)10-27(15,25)33)13-4-7-18(30)34-11-13/h4-5,7,11-12,14,16-17,19-22,31,33H,6,8-10H2,1-3H3/t14-,16-,17-,19-,20-,21+,22-,25+,26+,27-/m0/s1
InChIKey
CMWNDRSEHHSODA-XBJQJAEESA-N
Compound name
(1S,2R,3S,4S,8R,10S,14R,16S,17R,18R)-16-chloro-3,14-dihydroxy-9,9,18-trimethyl-6-oxo-17-(6-oxopyran-3-yl)-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icos-12-ene-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

518.1707 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.17798 212.7
[M+Na]+ 541.15992 223.0
[M-H]- 517.16342 221.6
[M+NH4]+ 536.20452 229.8
[M+K]+ 557.13386 219.9
[M+H-H2O]+ 501.16796 208.6
[M+HCOO]- 563.16890 212.2
[M+CH3COO]- 577.18455 221.0
[M+Na-2H]- 539.14537 213.4
[M]+ 518.17015 217.3
[M]- 518.17125 217.3
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.