CID 53262330

Chebi:62591

Structural Information

Molecular Formula
C85H168O4
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCCCC[C@H]([C@H](C)CCCCCCCCCCCCCCCCCC)OC)O)C(=O)O
InChI
InChI=1S/C85H168O4/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-32-39-45-51-57-63-69-75-82(85(87)88)83(86)76-70-64-58-52-46-40-33-29-31-37-43-49-55-61-67-73-80-78-81(80)74-68-62-56-50-44-38-34-35-41-47-53-59-65-71-77-84(89-4)79(3)72-66-60-54-48-42-36-30-22-20-18-16-14-12-10-8-6-2/h79-84,86H,5-78H2,1-4H3,(H,87,88)/t79-,80-,81+,82-,83-,84-/m1/s1
InChIKey
AAIWMXAOKUXQTP-MQCQKMNGSA-N
Compound name
(2R)-2-[(1R)-1-hydroxy-18-[(1R,2S)-2-[(17R,18R)-17-methoxy-18-methylhexatriacontyl]cyclopropyl]octadecyl]hexacosanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

140
Patents

1253.2943 Da
Monoisotopic Mass

40.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1254.3016 392.6
[M+Na]+ 1276.2835 390.7
[M-H]- 1252.2870 363.2
[M+NH4]+ 1271.3281 395.2
[M+K]+ 1292.2575 411.5
[M+H-H2O]+ 1236.2916 389.5
[M+HCOO]- 1298.2925 374.5
[M+CH3COO]- 1312.3082 370.6
[M+Na-2H]- 1274.2690 362.1
[M]+ 1253.2938 402.3
[M]- 1253.2948 402.3
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

patents stripe