PubChemLite - Sphingofungin e (C21H39NO7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H39NO7/c1-2-3-4-9-12-16(24)13-10-7-5-6-8-11-14-17(25)18(26)19(27)21(22,15-23)20(28)29/h11,14,17-19,23,25-27H,2-10,12-13,15,22H2,1H3,(H,28,29)/b14-11+/t17-,18+,19-,21-/m0/s1

InChIKey

UKUPHONHODZPDA-RPQNWQSJSA-N

Compound name

(E,2S,3R,4R,5S)-2-amino-3,4,5-trihydroxy-2-(hydroxymethyl)-14-oxoicos-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]+	418.27992	197.0
[M+Na]+	440.26186	200.9
[M-H]-	416.26536	195.7
[M+NH4]+	435.30646	194.5
[M+K]+	456.23580	197.5
[M+H-H2O]+	400.26990	192.2
[M+HCOO]-	462.27084	192.0
[M+CH3COO]-	476.28649	220.6
[M+Na-2H]-	438.24731	185.4
[M]+	417.27209	190.4
[M]-	417.27319	190.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.27992

197.0

[M+Na]+

440.26186

200.9

[M-H]-

416.26536

195.7

[M+NH4]+

435.30646

194.5

[M+K]+

456.23580

197.5

[M+H-H2O]+

400.26990

192.2

[M+HCOO]-

462.27084

192.0

[M+CH3COO]-

476.28649

220.6

[M+Na-2H]-

438.24731

185.4

[M]+

417.27209

190.4

[M]-

417.27319

190.5

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

Sphingofungin e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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