CID 168284504

Chembl5191360

Structural Information

Molecular Formula
C43H65NO12
SMILES
CO[C@@H](CC/C=C\CCCCC(=O)C1=C(CCC1)CC/C=C\CCCCCCCCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)C(=O)NCCC3=CC(=C(C=C3)O)O
InChI
InChI=1S/C43H65NO12/c1-54-36(41(51)44-27-26-30-24-25-34(46)35(47)29-30)23-16-12-8-7-11-15-22-33(45)32-21-18-20-31(32)19-14-10-6-4-2-3-5-9-13-17-28-55-43-39(50)37(48)38(49)40(56-43)42(52)53/h6,8,10,12,24-25,29,36-40,43,46-50H,2-5,7,9,11,13-23,26-28H2,1H3,(H,44,51)(H,52,53)/b10-6-,12-8-/t36-,37-,38-,39+,40-,43+/m0/s1
InChIKey
HNKMCKNZLZWUMA-XVRDXBJXSA-N
Compound name
(2S,3S,4S,5R,6R)-6-[(Z)-12-[2-[(Z,10S)-11-[2-(3,4-dihydroxyphenyl)ethylamino]-10-methoxy-11-oxoundec-6-enoyl]cyclopenten-1-yl]dodec-9-enoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

787.4507 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 788.45798 273.5
[M+Na]+ 810.43992 276.2
[M-H]- 786.44342 262.5
[M+NH4]+ 805.48452 263.7
[M+K]+ 826.41386 271.6
[M+H-H2O]+ 770.44796 256.7
[M+HCOO]- 832.44890 272.4
[M+CH3COO]- 846.46455 290.1
[M+Na-2H]- 808.42537 295.6
[M]+ 787.45015 286.3
[M]- 787.45125 286.3
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.