PubChemLite - Sphingofungin h (C22H39NO6)

Structural Information

Molecular Formula

SMILES

CCCCCCC(CCCCCC/C=C/[C@H]([C@@H]1[C@@H]([C@@H](C(=O)O1)NC(=O)C)O)O)O

InChI

InChI=1S/C22H39NO6/c1-3-4-5-10-13-17(25)14-11-8-6-7-9-12-15-18(26)21-20(27)19(22(28)29-21)23-16(2)24/h12,15,17-21,25-27H,3-11,13-14H2,1-2H3,(H,23,24)/b15-12+/t17?,18-,19+,20-,21-/m1/s1

InChIKey

FCOAYFGFCGZHMQ-RTVCXEMNSA-N

Compound name

N-[(3S,4R,5R)-5-[(E,1R)-1,10-dihydroxyhexadec-2-enyl]-4-hydroxy-2-oxooxolan-3-yl]acetamide

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]+	414.28502	207.8
[M+Na]+	436.26696	207.5
[M-H]-	412.27046	205.6
[M+NH4]+	431.31156	216.2
[M+K]+	452.24090	204.6
[M+H-H2O]+	396.27500	200.8
[M+HCOO]-	458.27594	220.0
[M+CH3COO]-	472.29159	224.0
[M+Na-2H]-	434.25241	199.9
[M]+	413.27719	209.9
[M]-	413.27829	209.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

414.28502

207.8

[M+Na]+

436.26696

207.5

[M-H]-

412.27046

205.6

[M+NH4]+

431.31156

216.2

[M+K]+

452.24090

204.6

[M+H-H2O]+

396.27500

200.8

[M+HCOO]-

458.27594

220.0

[M+CH3COO]-

472.29159

224.0

[M+Na-2H]-

434.25241

199.9

[M]+

413.27719

209.9

[M]-

413.27829

209.9

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

Sphingofungin h

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe