CID 473547

Chembl313084

Structural Information

Molecular Formula
C38H56N6O4
SMILES
CC1=NC2=CC=CC=C2N1CCCCC3=CC=C(C=C3)C(C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC4CCCCC4
InChI
InChI=1S/C38H56N6O4/c1-27(31-20-18-30(19-21-31)14-9-11-25-44-28(2)41-32-15-6-7-17-35(32)44)36(46)43-34(26-45)38(48)42-33(16-8-10-23-39)37(47)40-24-22-29-12-4-3-5-13-29/h6-7,15,17-21,27,29,33-34,45H,3-5,8-14,16,22-26,39H2,1-2H3,(H,40,47)(H,42,48)(H,43,46)/t27?,33-,34-/m0/s1
InChIKey
ZLAOLUDQGGMLHW-RGUZYRHWSA-N
Compound name
(2S)-6-amino-N-(2-cyclohexylethyl)-2-[[(2S)-3-hydroxy-2-[2-[4-[4-(2-methylbenzimidazol-1-yl)butyl]phenyl]propanoylamino]propanoyl]amino]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

660.4363 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 661.44358 258.5
[M+Na]+ 683.42552 251.2
[M-H]- 659.42902 261.3
[M+NH4]+ 678.47012 254.9
[M+K]+ 699.39946 247.3
[M+H-H2O]+ 643.43356 246.1
[M+HCOO]- 705.43450 268.2
[M+CH3COO]- 719.45015 282.3
[M+Na-2H]- 681.41097 250.4
[M]+ 660.43575 256.2
[M]- 660.43685 256.2
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.