CID 14759336

Cis-uvariamicin ib

Structural Information

Molecular Formula
C37H68O5
SMILES
CCCCCCCCCCCCCCC(C1CCC(O1)C(CCCCCCCCCCCCC2=CC(OC2=O)C)O)O
InChI
InChI=1S/C37H68O5/c1-3-4-5-6-7-8-9-10-14-17-20-23-26-33(38)35-28-29-36(42-35)34(39)27-24-21-18-15-12-11-13-16-19-22-25-32-30-31(2)41-37(32)40/h30-31,33-36,38-39H,3-29H2,1-2H3
InChIKey
UXILAQXAZFVOFT-UHFFFAOYSA-N
Compound name
4-[13-hydroxy-13-[5-(1-hydroxypentadecyl)oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

592.50665 Da
Monoisotopic Mass

12.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.