CID 25127152

Gsk1795091

Structural Information

Molecular Formula
C81H157N2O16P
SMILES
CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H](C(=O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OCCCCCCCCCC)CO)OP(=O)(O)O)OC(=O)C[C@@H](CCCCCCCCCCC)OCCCCCCCCCC)OCCCCCCCCCC
InChI
InChI=1S/C81H157N2O16P/c1-7-13-19-25-31-37-40-46-52-58-69(93-61-55-49-43-34-28-22-16-10-4)64-74(85)82-72(80(88)89)68-96-81-77(83-75(86)65-70(59-53-47-41-38-32-26-20-14-8-2)94-62-56-50-44-35-29-23-17-11-5)79(78(73(67-84)97-81)99-100(90,91)92)98-76(87)66-71(60-54-48-42-39-33-27-21-15-9-3)95-63-57-51-45-36-30-24-18-12-6/h69-73,77-79,81,84H,7-68H2,1-6H3,(H,82,85)(H,83,86)(H,88,89)(H2,90,91,92)/t69-,70-,71-,72+,73-,77-,78-,79-,81-/m1/s1
InChIKey
ICLAYQQKWJGHBV-XJZMHMBSSA-N
Compound name
(2S)-2-[[(3R)-3-decoxytetradecanoyl]amino]-3-[(2R,3R,4R,5S,6R)-3-[[(3R)-3-decoxytetradecanoyl]amino]-4-[(3R)-3-decoxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

1009
Patents

1445.1271 Da
Monoisotopic Mass

25.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1446.1344 412.3
[M+Na]+ 1468.1163 408.7
[M-H]- 1444.1198 406.1
[M+NH4]+ 1463.1609 425.9
[M+K]+ 1484.0903 425.9
[M+H-H2O]+ 1428.1244 402.6
[M+HCOO]- 1490.1253 388.6
[M+CH3COO]- 1504.1410 393.7
[M+Na-2H]- 1466.1018 378.6
[M]+ 1445.1266 427.8
[M]- 1445.1276 427.8
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