PubChemLite - Batrachotoxin (C31H42N2O6)

Structural Information

Molecular Formula

SMILES

CC1=CNC(=C1C(=O)O[C@@H](C)C2=CC[C@@]34[C@@]2(C[C@H]([C@@]56C3=CC[C@H]7[C@@]5(CC[C@](C7)(O6)O)C)O)CN(CCO4)C)C

InChI

InChI=1S/C31H42N2O6/c1-18-16-32-19(2)25(18)26(35)38-20(3)22-8-9-30-23-7-6-21-14-29(36)11-10-27(21,4)31(23,39-29)24(34)15-28(22,30)17-33(5)12-13-37-30/h7-8,16,20-21,24,32,34,36H,6,9-15,17H2,1-5H3/t20-,21+,24+,27-,28-,29+,30-,31-/m0/s1

InChIKey

ISNYUQWBWALXEY-OMIQOYQYSA-N

Compound name

[(1S)-1-[(1R,5R,6S,9R,11S,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] 2,4-dimethyl-1H-pyrrole-3-carboxylate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	539.31154	219.0
[M+Na]+	561.29348	223.2
[M-H]-	537.29698	221.3
[M+NH4]+	556.33808	234.6
[M+K]+	577.26742	218.0
[M+H-H2O]+	521.30152	207.7
[M+HCOO]-	583.30246	211.8
[M+CH3COO]-	597.31811	222.1
[M+Na-2H]-	559.27893	218.2
[M]+	538.30371	217.1
[M]-	538.30481	217.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.31154

219.0

[M+Na]+

561.29348

223.2

[M-H]-

537.29698

221.3

[M+NH4]+

556.33808

234.6

[M+K]+

577.26742

218.0

[M+H-H2O]+

521.30152

207.7

[M+HCOO]-

583.30246

211.8

[M+CH3COO]-

597.31811

222.1

[M+Na-2H]-

559.27893

218.2

[M]+

538.30371

217.1

[M]-

538.30481

217.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Batrachotoxin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe