PubChemLite - Sphingofungin c zwitterion (C22H41NO7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H41NO7/c1-3-4-5-10-13-17(25)14-11-8-6-7-9-12-15-18(30-16(2)24)20(26)21(27)19(23)22(28)29/h12,15,17-21,25-27H,3-11,13-14,23H2,1-2H3,(H,28,29)/b15-12+/t17-,18+,19+,20-,21-/m1/s1

InChIKey

PBKBHDLANIOIKK-RXCFHPIVSA-N

Compound name

(E,2S,3R,4S,5S,14R)-5-acetyloxy-2-amino-3,4,14-trihydroxyicos-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]+	432.29558	212.8
[M+Na]+	454.27752	217.2
[M+NH4]+	449.32212	216.5
[M+K]+	470.25146	214.5
[M-H]-	430.28102	212.6
[M+Na-2H]-	452.26297	218.8
[M]+	431.28775	213.0
[M]-	431.28885	213.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

432.29558

212.8

[M+Na]+

454.27752

217.2

[M+NH4]+

449.32212

216.5

[M+K]+

470.25146

214.5

[M-H]-

430.28102

212.6

[M+Na-2H]-

452.26297

218.8

[M]+

431.28775

213.0

[M]-

431.28885

213.0

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

Sphingofungin c zwitterion

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe