CID 5482745

Chembl41965

Structural Information

Molecular Formula
C29H52N4O9
SMILES
CCCC[C@H](CC(C[C@@H](CCCC)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)OC)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)OC
InChI
InChI=1S/C29H52N4O9/c1-9-11-13-21(26(37)30-17(3)24(35)32-19(5)28(39)41-7)15-23(34)16-22(14-12-10-2)27(38)31-18(4)25(36)33-20(6)29(40)42-8/h17-23,34H,9-16H2,1-8H3,(H,30,37)(H,31,38)(H,32,35)(H,33,36)/t17-,18-,19-,20-,21+,22+/m0/s1
InChIKey
APGZKKRQFBWFEP-PCPGVINSSA-N
Compound name
methyl (2S)-2-[[(2S)-2-[[(2R,6R)-2-butyl-4-hydroxy-6-[[(2S)-1-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]decanoyl]amino]propanoyl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

600.3734 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.38068 241.1
[M+Na]+ 623.36262 255.1
[M-H]- 599.36612 256.9
[M+NH4]+ 618.40722 258.5
[M+K]+ 639.33656 253.9
[M+H-H2O]+ 583.37066 244.1
[M+HCOO]- 645.37160 217.6
[M+CH3COO]- 659.38725 273.3
[M+Na-2H]- 621.34807 233.8
[M]+ 600.37285 234.0
[M]- 600.37395 234.0
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.