PubChemLite - Sphingofungin d (C22H41NO7)

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

VKFZVQCKAPPEFZ-RXCFHPIVSA-N

Compound name

(E,2S,3R,4R,5S,14R)-2-acetamido-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]+	432.29558	210.7
[M+Na]+	454.27752	215.6
[M-H]-	430.28102	209.8
[M+NH4]+	449.32212	210.7
[M+K]+	470.25146	212.6
[M+H-H2O]+	414.28556	208.9
[M+HCOO]-	476.28650	200.3
[M+CH3COO]-	490.30215	224.8
[M+Na-2H]-	452.26297	199.0
[M]+	431.28775	203.4
[M]-	431.28885	203.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

432.29558

210.7

[M+Na]+

454.27752

215.6

[M-H]-

430.28102

209.8

[M+NH4]+

449.32212

210.7

[M+K]+

470.25146

212.6

[M+H-H2O]+

414.28556

208.9

[M+HCOO]-

476.28650

200.3

[M+CH3COO]-

490.30215

224.8

[M+Na-2H]-

452.26297

199.0

[M]+

431.28775

203.4

[M]-

431.28885

203.4

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

Sphingofungin d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe