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 306.2
[M+Na]+ 940.52152 309.4
[M+NH4]+ 935.56612 306.5
[M+K]+ 956.49546 307.3
[M-H]- 916.52502 299.4
[M+Na-2H]- 938.50697 304.3
[M]+ 917.53175 305.6
[M]- 917.53285 305.6
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