CID 31960

5-methylbatrachotoxin

Structural Information

Molecular Formula
C32H44N2O6
SMILES
CC1=C(NC(=C1C(=O)OC(C)C2=CC[C@@]34C2(C[C@H](C56C3=CC[C@H]7[C@@]5(CC[C@@](C7)(O6)O)C)O)CN(CCO4)C)C)C
InChI
InChI=1S/C32H44N2O6/c1-18-19(2)33-20(3)26(18)27(36)39-21(4)23-9-10-31-24-8-7-22-15-30(37)12-11-28(22,5)32(24,40-30)25(35)16-29(23,31)17-34(6)13-14-38-31/h8-9,21-22,25,33,35,37H,7,10-17H2,1-6H3/t21?,22-,25-,28+,29?,30+,31+,32?/m1/s1
InChIKey
MBORMZYFFQKAPD-CHTMVKQESA-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 2,4,5-trimethyl-1H-pyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

552.31995 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.32723 223.1
[M+Na]+ 575.30917 227.5
[M-H]- 551.31267 225.4
[M+NH4]+ 570.35377 238.4
[M+K]+ 591.28311 222.4
[M+H-H2O]+ 535.31721 212.1
[M+HCOO]- 597.31815 215.4
[M+CH3COO]- 611.33380 226.0
[M+Na-2H]- 573.29462 221.4
[M]+ 552.31940 221.8
[M]- 552.32050 221.8
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.