PubChemLite - Antillatoxin (C28H45N3O5)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H](OC(=O)CNC(=O)[C@@H](N(C(=O)[C@@H](NC(=O)CC1=C)C)C)C(C)C)/C(=C/C(=C/C(C)(C)C)/C)/C

InChI

InChI=1S/C28H45N3O5/c1-16(2)24-26(34)29-15-23(33)36-25(19(5)12-17(3)14-28(8,9)10)20(6)18(4)13-22(32)30-21(7)27(35)31(24)11/h12,14,16,20-21,24-25H,4,13,15H2,1-3,5-11H3,(H,29,34)(H,30,32)/b17-14+,19-12+/t20-,21+,24+,25+/m1/s1

InChIKey

WNMROEVYEZDXEL-OITYILOZSA-N

Compound name

(6S,9S,14R,15R)-7,9,14-trimethyl-13-methylidene-6-propan-2-yl-15-[(2E,4E)-4,6,6-trimethylhepta-2,4-dien-2-yl]-1-oxa-4,7,10-triazacyclopentadecane-2,5,8,11-tetrone

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]+	504.34318	221.0
[M+Na]+	526.32512	225.0
[M-H]-	502.32862	217.3
[M+NH4]+	521.36972	219.7
[M+K]+	542.29906	220.6
[M+H-H2O]+	486.33316	218.5
[M+HCOO]-	548.33410	221.4
[M+CH3COO]-	562.34975	240.0
[M+Na-2H]-	524.31057	208.4
[M]+	503.33535	214.0
[M]-	503.33645	214.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.34318

221.0

[M+Na]+

526.32512

225.0

[M-H]-

502.32862

217.3

[M+NH4]+

521.36972

219.7

[M+K]+

542.29906

220.6

[M+H-H2O]+

486.33316

218.5

[M+HCOO]-

548.33410

221.4

[M+CH3COO]-

562.34975

240.0

[M+Na-2H]-

524.31057

208.4

[M]+

503.33535

214.0

[M]-

503.33645

214.0

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

Antillatoxin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe