CID 6918241

Ono-4007

Structural Information

Molecular Formula
C50H79NO12S
SMILES
CCCCCCCCCCC[C@@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)OS(=O)(=O)O)OC(=O)CCCCCCCCC2=CC=CC=C2)OC(=O)CCCCCCCCC3=CC=CC=C3
InChI
InChI=1S/C50H79NO12S/c1-2-3-4-5-6-7-8-15-26-35-42(60-45(54)36-27-16-11-9-13-20-29-40-31-22-18-23-32-40)38-44(53)51-47-49(48(63-64(57,58)59)43(39-52)61-50(47)56)62-46(55)37-28-17-12-10-14-21-30-41-33-24-19-25-34-41/h18-19,22-25,31-34,42-43,47-50,52,56H,2-17,20-21,26-30,35-39H2,1H3,(H,51,53)(H,57,58,59)/t42-,43+,47+,48+,49+,50?/m0/s1
InChIKey
CMFLZLVEEJRCCP-DFNRPQSLSA-N
Compound name
[(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-3-[[(3S)-3-(9-phenylnonanoyloxy)tetradecanoyl]amino]-5-sulfooxyoxan-4-yl] 9-phenylnonanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

28
References

17
Patents

917.5323 Da
Monoisotopic Mass

12.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 918.53958 286.9
[M+Na]+ 940.52152 292.2
[M-H]- 916.52502 283.1
[M+NH4]+ 935.56612 293.8
[M+K]+ 956.49546 290.6
[M+H-H2O]+ 900.52956 288.6
[M+HCOO]- 962.53050 298.6
[M+CH3COO]- 976.54615 311.2
[M+Na-2H]- 938.50697 267.7
[M]+ 917.53175 288.3
[M]- 917.53285 288.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe