CID 473537

Chembl87293

Structural Information

Molecular Formula
C29H52N6O4
SMILES
C1CCC(CC1)CCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)CCCCCCCCN2C=CN=C2
InChI
InChI=1S/C29H52N6O4/c30-17-10-9-14-25(28(38)32-18-16-24-12-6-5-7-13-24)34-29(39)26(22-36)33-27(37)15-8-3-1-2-4-11-20-35-21-19-31-23-35/h19,21,23-26,36H,1-18,20,22,30H2,(H,32,38)(H,33,37)(H,34,39)/t25-,26-/m0/s1
InChIKey
UIWIBGNKCXMZLN-UIOOFZCWSA-N
Compound name
N-[(2S)-1-[[(2S)-6-amino-1-(2-cyclohexylethylamino)-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-9-imidazol-1-ylnonanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

548.405 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.41228 233.6
[M+Na]+ 571.39422 225.3
[M-H]- 547.39772 231.9
[M+NH4]+ 566.43882 233.8
[M+K]+ 587.36816 222.5
[M+H-H2O]+ 531.40226 221.4
[M+HCOO]- 593.40320 245.4
[M+CH3COO]- 607.41885 258.5
[M+Na-2H]- 569.37967 225.8
[M]+ 548.40445 230.0
[M]- 548.40555 230.0
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.