CID 473539

Chembl88331

Structural Information

Molecular Formula
C32H58N6O4
SMILES
C1CCC(CC1)CCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)CCCCCCCCCCCN2C=CN=C2
InChI
InChI=1S/C32H58N6O4/c33-20-13-12-17-28(31(41)35-21-19-27-15-9-8-10-16-27)37-32(42)29(25-39)36-30(40)18-11-6-4-2-1-3-5-7-14-23-38-24-22-34-26-38/h22,24,26-29,39H,1-21,23,25,33H2,(H,35,41)(H,36,40)(H,37,42)/t28-,29-/m0/s1
InChIKey
NPQSDCQNOGGFJZ-VMPREFPWSA-N
Compound name
N-[(2S)-1-[[(2S)-6-amino-1-(2-cyclohexylethylamino)-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-12-imidazol-1-yldodecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

590.45197 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.45925 244.9
[M+Na]+ 613.44119 235.3
[M-H]- 589.44469 242.6
[M+NH4]+ 608.48579 243.4
[M+K]+ 629.41513 232.0
[M+H-H2O]+ 573.44923 232.4
[M+HCOO]- 635.45017 255.8
[M+CH3COO]- 649.46582 266.8
[M+Na-2H]- 611.42664 235.9
[M]+ 590.45142 242.4
[M]- 590.45252 242.4
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

No patent data available for this compound.