CID 127032791

Cylindrofridin c

Structural Information

Molecular Formula
C40H61ClO8
SMILES
CCCC[C@@H](CCCC[C@H](C)[C@H](C1=CC(=CC(=C1)O)O)OC(=O)C)C2=C(C=C(C=C2O)[C@@H]([C@@H](C)CCCCC(CCCC)Cl)OC(=O)C)O
InChI
InChI=1S/C40H61ClO8/c1-7-9-17-30(18-13-11-15-26(3)39(48-28(5)42)31-21-34(44)25-35(45)22-31)38-36(46)23-32(24-37(38)47)40(49-29(6)43)27(4)16-12-14-20-33(41)19-10-8-2/h21-27,30,33,39-40,44-47H,7-20H2,1-6H3/t26-,27-,30-,33?,39+,40+/m0/s1
InChIKey
GTRRNAAYKNENPF-ZQUJOIDOSA-N
Compound name
[(1R,2S,7S)-7-[4-[(1R,2S)-1-acetyloxy-7-chloro-2-methylundecyl]-2,6-dihydroxyphenyl]-1-(3,5-dihydroxyphenyl)-2-methylundecyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

704.4055 Da
Monoisotopic Mass

11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.41278 272.0
[M+Na]+ 727.39472 252.9
[M-H]- 703.39822 244.3
[M+NH4]+ 722.43932 254.0
[M+K]+ 743.36866 264.7
[M+H-H2O]+ 687.40276 263.9
[M+HCOO]- 749.40370 242.5
[M+CH3COO]- 763.41935 277.5
[M+Na-2H]- 725.38017 254.1
[M]+ 704.40495 246.2
[M]- 704.40605 246.2
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.