PubChemLite - Squafosacin g (C37H68O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCC[C@@H]([C@H]1CC[C@H](O1)[C@H](CCCCCCCCCCCCCCCCC2=C[C@@H](OC2=O)C)O)O

InChI

InChI=1S/C37H68O5/c1-3-4-5-6-7-17-20-23-26-33(38)35-28-29-36(42-35)34(39)27-24-21-18-15-13-11-9-8-10-12-14-16-19-22-25-32-30-31(2)41-37(32)40/h30-31,33-36,38-39H,3-29H2,1-2H3/t31-,33-,34-,35+,36-/m0/s1

InChIKey

GXSLYZATMZIZRT-WJYZGMOXSA-N

Compound name

(2S)-4-[(17S)-17-hydroxy-17-[(2S,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]heptadecyl]-2-methyl-2H-furan-5-one

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]+	593.51393	266.7
[M+Na]+	615.49587	261.1
[M-H]-	591.49937	267.1
[M+NH4]+	610.54047	269.0
[M+K]+	631.46981	256.3
[M+H-H2O]+	575.50391	258.4
[M+HCOO]-	637.50485	274.4
[M+CH3COO]-	651.52050	259.7
[M+Na-2H]-	613.48132	252.2
[M]+	592.50610	274.7
[M]-	592.50720	274.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

593.51393

266.7

[M+Na]+

615.49587

261.1

[M-H]-

591.49937

267.1

[M+NH4]+

610.54047

269.0

[M+K]+

631.46981

256.3

[M+H-H2O]+

575.50391

258.4

[M+HCOO]-

637.50485

274.4

[M+CH3COO]-

651.52050

259.7

[M+Na-2H]-

613.48132

252.2

[M]+

592.50610

274.7

[M]-

592.50720

274.7

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

Squafosacin g

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe