CID 5482747

Chembl39130

Structural Information

Molecular Formula
C37H68N4O9
SMILES
CCCC[C@H](CC(C[C@@H](CCCC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)OC)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)OC
InChI
InChI=1S/C37H68N4O9/c1-13-15-17-25(32(43)38-28(21(3)4)34(45)40-30(23(7)8)36(47)49-11)19-27(42)20-26(18-16-14-2)33(44)39-29(22(5)6)35(46)41-31(24(9)10)37(48)50-12/h21-31,42H,13-20H2,1-12H3,(H,38,43)(H,39,44)(H,40,45)(H,41,46)/t25-,26-,28+,29+,30+,31+/m1/s1
InChIKey
GILVSDQGLOKWIK-GPWANIDNSA-N
Compound name
methyl (2S)-2-[[(2S)-2-[[(2R,6R)-2-butyl-4-hydroxy-6-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]decanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

712.49866 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 713.50594 255.8
[M+Na]+ 735.48788 269.9
[M-H]- 711.49138 273.3
[M+NH4]+ 730.53248 278.6
[M+K]+ 751.46182 274.4
[M+H-H2O]+ 695.49592 260.2
[M+HCOO]- 757.49686 220.6
[M+CH3COO]- 771.51251 296.3
[M+Na-2H]- 733.47333 249.0
[M]+ 712.49811 251.2
[M]- 712.49921 251.2
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.