CID 15559654

Homobatrachotoxin

Structural Information

Molecular Formula
C32H44N2O6
SMILES
CCC1=C(C(=CN1)C)C(=O)O[C@@H](C)C2=CC[C@@]34[C@@]2(C[C@H]([C@@]56C3=CC[C@H]7[C@@]5(CC[C@](C7)(O6)O)C)O)CN(CCO4)C
InChI
InChI=1S/C32H44N2O6/c1-6-23-26(19(2)17-33-23)27(36)39-20(3)22-9-10-31-24-8-7-21-15-30(37)12-11-28(21,4)32(24,40-30)25(35)16-29(22,31)18-34(5)13-14-38-31/h8-9,17,20-21,25,33,35,37H,6-7,10-16,18H2,1-5H3/t20-,21+,25+,28-,29-,30+,31-,32-/m0/s1
InChIKey
PRSLQQJCHZFAHB-PZCWOAKJSA-N
Compound name
[(1S)-1-[(1R,5R,6S,9R,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-ethyl-4-methyl-1H-pyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

19
Patents

552.31995 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.32723 214.5
[M+Na]+ 575.30917 218.3
[M+NH4]+ 570.35377 225.8
[M+K]+ 591.28311 211.2
[M-H]- 551.31267 215.3
[M+Na-2H]- 573.29462 212.5
[M]+ 552.31940 215.7
[M]- 552.32050 215.7
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

patents stripe