CID 134816625

Statinin ibu

Structural Information

Molecular Formula
C25H46N4O7
SMILES
C[C@@H](C(=O)O)NC(=O)C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)C(C(C)C)NC(=O)C(C)C)O
InChI
InChI=1S/C25H46N4O7/c1-12(2)10-17(18(30)11-19(31)26-16(9)25(35)36)27-23(33)20(13(3)4)29-24(34)21(14(5)6)28-22(32)15(7)8/h12-18,20-21,30H,10-11H2,1-9H3,(H,26,31)(H,27,33)(H,28,32)(H,29,34)(H,35,36)/t16-,17-,18-,20-,21?/m0/s1
InChIKey
KGMBWWUYJIRINO-SGUHZCTGSA-N
Compound name
(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[3-methyl-2-(2-methylpropanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

514.3367 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.34398 218.8
[M+Na]+ 537.32592 233.0
[M-H]- 513.32942 234.6
[M+NH4]+ 532.37052 233.6
[M+K]+ 553.29986 231.8
[M+H-H2O]+ 497.33396 221.2
[M+HCOO]- 559.33490 192.4
[M+CH3COO]- 573.35055 259.7
[M+Na-2H]- 535.31137 213.7
[M]+ 514.33615 209.7
[M]- 514.33725 209.7
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.