CID 5478936

Batrachotoxin

Structural Information

Molecular Formula
C31H42N2O6
SMILES
CC1=CNC(=C1C(=O)O[C@H](C)C2=CC[C@@]34[C@@]2(C[C@H]([C@@]56C3=CC[C@H]7[C@@]5(CCC(C7)(O6)O)C)O)CN(CCO4)C)C
InChI
InChI=1S/C31H42N2O6/c1-18-16-32-19(2)25(18)26(35)38-20(3)22-8-9-30-23-7-6-21-14-29(36)11-10-27(21,4)31(23,39-29)24(34)15-28(22,30)17-33(5)12-13-37-30/h7-8,16,20-21,24,32,34,36H,6,9-15,17H2,1-5H3/t20-,21-,24-,27+,28+,29?,30+,31+/m1/s1
InChIKey
ISNYUQWBWALXEY-IIQXFSTASA-N
Compound name
[(1R)-1-[(1R,5R,6S,11S,12R,14R)-9,12-dihydroxy-6,16-dimethyl-10,19-dioxa-16-azahexacyclo[12.5.3.15,9.01,14.02,11.06,11]tricosa-2,21-dien-22-yl]ethyl] 2,4-dimethyl-1H-pyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

4
References

1191
Patents

538.30426 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.31154 219.0
[M+Na]+ 561.29348 223.2
[M-H]- 537.29698 221.3
[M+NH4]+ 556.33808 234.6
[M+K]+ 577.26742 218.0
[M+H-H2O]+ 521.30152 207.7
[M+HCOO]- 583.30246 211.8
[M+CH3COO]- 597.31811 222.1
[M+Na-2H]- 559.27893 218.2
[M]+ 538.30371 217.1
[M]- 538.30481 217.1
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.