CID 44577070

Squafosacin b

Structural Information

Molecular Formula
C37H68O7
SMILES
CCCCCCC(C(CCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCCCCC2=C[C@@H](OC2=O)C)O)O)O)O
InChI
InChI=1S/C37H68O7/c1-3-4-5-17-22-31(38)32(39)23-18-14-15-20-25-34(41)36-27-26-35(44-36)33(40)24-19-13-11-9-7-6-8-10-12-16-21-30-28-29(2)43-37(30)42/h28-29,31-36,38-41H,3-27H2,1-2H3/t29-,31?,32?,33+,34+,35+,36+/m0/s1
InChIKey
NNWVJTKJMJKOEU-CTBBGLRNSA-N
Compound name
(2S)-4-[(13R)-13-hydroxy-13-[(2R,5R)-5-[(1R)-1,8,9-trihydroxypentadecyl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

624.4965 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.50378 271.3
[M+Na]+ 647.48572 263.6
[M-H]- 623.48922 269.1
[M+NH4]+ 642.53032 254.5
[M+K]+ 663.45966 260.3
[M+H-H2O]+ 607.49376 263.6
[M+HCOO]- 669.49470 263.0
[M+CH3COO]- 683.51035 261.1
[M+Na-2H]- 645.47117 254.6
[M]+ 624.49595 277.2
[M]- 624.49705 277.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.