Sphingofungin c (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]+	432.295576	207.0
[M+Na]+	454.277518	212.9
[M-H]-	430.281024	206.2
[M+NH4]+	449.322123	208.4
[M+K]+	470.251458	209.5
[M+H-H2O]+	414.285560	206.1
[M+HCOO]-	476.286501	197.8
[M+CH3COO]-	490.302151	226.4
[M+Na-2H]-	452.262966	196.2
[M]+	431.28775142	200.2
[M]-	431.28884858	200.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

432.295576

207.0

[M+Na]+

454.277518

212.9

[M-H]-

430.281024

206.2

[M+NH4]+

449.322123

208.4

[M+K]+

470.251458

209.5

[M+H-H2O]+

414.285560

206.1

[M+HCOO]-

476.286501

197.8

[M+CH3COO]-

490.302151

226.4

[M+Na-2H]-

452.262966

196.2

[M]+

431.28775142

200.2

[M]-

431.28884858

200.2

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

Sphingofungin c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe