PubChemLite - Sphingofungin a (C21H41N3O6)

Structural Information

Molecular Formula

SMILES

CCCCCC[C@H](CCCCCC/C=C/[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)N=C(N)N)O)O)O)O

InChI

InChI=1S/C21H41N3O6/c1-2-3-4-9-12-15(25)13-10-7-5-6-8-11-14-16(26)18(27)19(28)17(20(29)30)24-21(22)23/h11,14-19,25-28H,2-10,12-13H2,1H3,(H,29,30)(H4,22,23,24)/b14-11+/t15-,16+,17+,18-,19-/m1/s1

InChIKey

FFZVMOYYSHXZHW-MXSQXUFFSA-N

Compound name

(E,2S,3R,4R,5S,14R)-2-(diaminomethylideneamino)-3,4,5,14-tetrahydroxyicos-6-enoic acid

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]+	432.30681	207.3
[M+Na]+	454.28875	215.6
[M-H]-	430.29225	209.9
[M+NH4]+	449.33335	205.0
[M+K]+	470.26269	209.8
[M+H-H2O]+	414.29679	203.2
[M+HCOO]-	476.29773	193.7
[M+CH3COO]-	490.31338	232.3
[M+Na-2H]-	452.27420	196.4
[M]+	431.29898	194.5
[M]-	431.30008	194.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

432.30681

207.3

[M+Na]+

454.28875

215.6

[M-H]-

430.29225

209.9

[M+NH4]+

449.33335

205.0

[M+K]+

470.26269

209.8

[M+H-H2O]+

414.29679

203.2

[M+HCOO]-

476.29773

193.7

[M+CH3COO]-

490.31338

232.3

[M+Na-2H]-

452.27420

196.4

[M]+

431.29898

194.5

[M]-

431.30008

194.5

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

Sphingofungin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe