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 217.7
[M+Na]+ 603.30412 220.9
[M+NH4]+ 598.34872 228.1
[M+K]+ 619.27806 214.9
[M-H]- 579.30762 217.8
[M+Na-2H]- 601.28957 215.1
[M]+ 580.31435 218.6
[M]- 580.31545 218.6
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.