CID 75124195

5-acetylbatrachotoxin

Structural Information

Molecular Formula
C33H44N2O7
SMILES
CC1=C(NC(=C1C(=O)OC(C)C2=CC[C@@]34[C@@]2(C[C@H](C56C3=CC[C@H]7[C@@]5(CC[C@](C7)(O6)O)C)O)CN(CCO4)C)C)C(=O)C
InChI
InChI=1S/C33H44N2O7/c1-18-26(19(2)34-27(18)20(3)36)28(38)41-21(4)23-9-10-32-24-8-7-22-15-31(39)12-11-29(22,5)33(24,42-31)25(37)16-30(23,32)17-35(6)13-14-40-32/h8-9,21-22,25,34,37,39H,7,10-17H2,1-6H3/t21?,22-,25-,29+,30+,31-,32+,33?/m1/s1
InChIKey
FXHBECTXWAOHHI-BNHPKQKQSA-N
Compound name
1-[(1R,5R,6S,9R,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 5-acetyl-2,4-dimethyl-1H-pyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

580.3149 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.32218 227.5
[M+Na]+ 603.30412 231.0
[M-H]- 579.30762 229.5
[M+NH4]+ 598.34872 241.5
[M+K]+ 619.27806 227.2
[M+H-H2O]+ 563.31216 217.4
[M+HCOO]- 625.31310 218.8
[M+CH3COO]- 639.32875 229.9
[M+Na-2H]- 601.28957 225.5
[M]+ 580.31435 226.8
[M]- 580.31545 226.8
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.