CID 85261996

Cis-uvariamicin iv

Structural Information

Molecular Formula
C37H68O5
SMILES
CCCCCCCCCCCCCCCCC(C1CCC(O1)C(CCCCCCCCCCC2=CC(OC2=O)C)O)O
InChI
InChI=1S/C37H68O5/c1-3-4-5-6-7-8-9-10-11-12-13-17-20-23-26-33(38)35-28-29-36(42-35)34(39)27-24-21-18-15-14-16-19-22-25-32-30-31(2)41-37(32)40/h30-31,33-36,38-39H,3-29H2,1-2H3
InChIKey
RJFLREBFQAUBLY-UHFFFAOYSA-N
Compound name
4-[11-hydroxy-11-[5-(1-hydroxyheptadecyl)oxolan-2-yl]undecyl]-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]+ 593.513926 266.7
[M+Na]+ 615.495868 261.1
[M-H]- 591.499374 267.1
[M+NH4]+ 610.540473 269.0
[M+K]+ 631.469808 256.3
[M+H-H2O]+ 575.503910 258.4
[M+HCOO]- 637.504851 274.4
[M+CH3COO]- 651.520501 259.7
[M+Na-2H]- 613.481316 252.2
[M]+ 592.50610142 274.7
[M]- 592.50719858 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.