PubChemLite - Hc toxin (C21H32N4O6)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C(=O)N[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@H](C(=O)N1)C)CCCCCC(=O)[C@@H]3CO3

InChI

InChI=1S/C21H32N4O6/c1-12-18(27)22-13(2)19(28)24-14(7-4-3-5-9-16(26)17-11-31-17)21(30)25-10-6-8-15(25)20(29)23-12/h12-15,17H,3-11H2,1-2H3,(H,22,27)(H,23,29)(H,24,28)/t12-,13+,14-,15+,17-/m0/s1

InChIKey

GNYCTMYOHGBSBI-SVZOTFJBSA-N

Compound name

(3S,6R,9S,12R)-6,9-dimethyl-3-[6-[(2S)-oxiran-2-yl]-6-oxohexyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-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]+	437.23946	209.0
[M+Na]+	459.22140	214.5
[M-H]-	435.22490	206.1
[M+NH4]+	454.26600	205.9
[M+K]+	475.19534	208.4
[M+H-H2O]+	419.22944	205.2
[M+HCOO]-	481.23038	212.2
[M+CH3COO]-	495.24603	222.1
[M+Na-2H]-	457.20685	200.2
[M]+	436.23163	204.9
[M]-	436.23273	204.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.23946

209.0

[M+Na]+

459.22140

214.5

[M-H]-

435.22490

206.1

[M+NH4]+

454.26600

205.9

[M+K]+

475.19534

208.4

[M+H-H2O]+

419.22944

205.2

[M+HCOO]-

481.23038

212.2

[M+CH3COO]-

495.24603

222.1

[M+Na-2H]-

457.20685

200.2

[M]+

436.23163

204.9

[M]-

436.23273

204.9

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

Hc toxin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe