CID 45040207

Perindopril acyl-alpha-d-glucuronide

Structural Information

Molecular Formula
C25H40N2O11
SMILES
CCC[C@@H](C(=O)OCC)N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2CC1C(=O)OC3C(C(C(C(O3)C(=O)O)O)O)O
InChI
InChI=1S/C25H40N2O11/c1-4-8-14(23(34)36-5-2)26-12(3)21(31)27-15-10-7-6-9-13(15)11-16(27)24(35)38-25-19(30)17(28)18(29)20(37-25)22(32)33/h12-20,25-26,28-30H,4-11H2,1-3H3,(H,32,33)/t12-,13-,14-,15-,16?,17?,18?,19?,20?,25?/m0/s1
InChIKey
VEYBPHDESXGJIN-VEYQHAJCSA-N
Compound name
6-[(3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

544.2632 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.27048 221.3
[M+Na]+ 567.25242 217.2
[M-H]- 543.25592 220.1
[M+NH4]+ 562.29702 222.2
[M+K]+ 583.22636 219.8
[M+H-H2O]+ 527.26046 215.2
[M+HCOO]- 589.26140 221.7
[M+CH3COO]- 603.27705 248.7
[M+Na-2H]- 565.23787 210.3
[M]+ 544.26265 219.0
[M]- 544.26375 219.0
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.