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 220.4
[M+Na]+ 573.29348 223.1
[M-H]- 549.29698 223.8
[M+NH4]+ 568.33808 235.0
[M+K]+ 589.26742 220.1
[M+H-H2O]+ 533.30152 207.3
[M+HCOO]- 595.30246 215.3
[M+CH3COO]- 609.31811 223.2
[M+Na-2H]- 571.27893 223.6
[M]+ 550.30371 218.1
[M]- 550.30481 218.1
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.