CID 25058102

Chembl521892

Structural Information

Molecular Formula
C27H47NO7
SMILES
CCCC[C@H](C)C[C@H](C)C(=O)N1CCC[C@H]1C(=O)O[C@H]([C@@H](C)CC)C(=O)O[C@@H]([C@@H](C)CC)C(=O)O
InChI
InChI=1S/C27H47NO7/c1-8-11-13-17(4)16-20(7)24(29)28-15-12-14-21(28)26(32)35-23(19(6)10-3)27(33)34-22(25(30)31)18(5)9-2/h17-23H,8-16H2,1-7H3,(H,30,31)/t17-,18-,19-,20-,21-,22-,23+/m0/s1
InChIKey
LWUJNFXMOSWRGO-HXWZHSPTSA-N
Compound name
(2S,3S)-2-[(2R,3S)-2-[(2S)-1-[(2S,4S)-2,4-dimethyloctanoyl]pyrrolidine-2-carbonyl]oxy-3-methylpentanoyl]oxy-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

497.33527 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 498.34255 220.6
[M+Na]+ 520.32449 234.2
[M-H]- 496.32799 224.7
[M+NH4]+ 515.36909 237.3
[M+K]+ 536.29843 231.3
[M+H-H2O]+ 480.33253 218.2
[M+HCOO]- 542.33347 216.3
[M+CH3COO]- 556.34912 244.0
[M+Na-2H]- 518.30994 208.8
[M]+ 497.33472 222.4
[M]- 497.33582 222.4
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

No patent data available for this compound.