CID 91617595

Murabutide [inn]

Structural Information

Molecular Formula
C23H40N4O11
SMILES
CCCCOC(=O)[C@@H](CCC(=O)N)NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]([C@H](C=O)NC(=O)C)[C@@H]([C@@H](CO)O)O
InChI
InChI=1S/C23H40N4O11/c1-5-6-9-37-23(36)15(7-8-18(24)32)27-21(34)12(2)25-22(35)13(3)38-20(19(33)17(31)11-29)16(10-28)26-14(4)30/h10,12-13,15-17,19-20,29,31,33H,5-9,11H2,1-4H3,(H2,24,32)(H,25,35)(H,26,30)(H,27,34)/t12-,13+,15+,16-,17+,19+,20+/m0/s1
InChIKey
ISYJGPYKJNWIQE-BNOMVYTKSA-N
Compound name
butyl (2R)-2-[[(2S)-2-[[(2R)-2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

78
References

846
Patents

548.26935 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.27663 228.8
[M+Na]+ 571.25857 239.8
[M+NH4]+ 566.30317 240.5
[M+K]+ 587.23251 238.6
[M-H]- 547.26207 244.6
[M+Na-2H]- 569.24402 239.5
[M]+ 548.26880 235.6
[M]- 548.26990 235.6
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