CID 57305

Batrachotoxinin-a n-methylanthranilate

Structural Information

Molecular Formula
C32H42N2O6
SMILES
CC(C1=CC[C@@]23C1(C[C@H](C45C2=CC[C@H]6[C@@]4(CC[C@@](C6)(O5)O)C)O)CN(CCO3)C)OC(=O)C7=CC=CC=C7NC
InChI
InChI=1S/C32H42N2O6/c1-20(39-27(36)22-7-5-6-8-24(22)33-3)23-11-12-31-25-10-9-21-17-30(37)14-13-28(21,2)32(25,40-30)26(35)18-29(23,31)19-34(4)15-16-38-31/h5-8,10-11,20-21,26,33,35,37H,9,12-19H2,1-4H3/t20?,21-,26-,28+,29?,30+,31+,32?/m1/s1
InChIKey
WRXNSZUMLDUSOO-OCXZKYLZSA-N
Compound name
1-[(1R,5R,6S,9S,12R)-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-(methylamino)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

550.30426 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.31154 215.5
[M+Na]+ 573.29348 220.2
[M+NH4]+ 568.33808 227.5
[M+K]+ 589.26742 210.5
[M-H]- 549.29698 218.2
[M+Na-2H]- 571.27893 215.6
[M]+ 550.30371 217.4
[M]- 550.30481 217.4
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.