CID 3009792

Chembl61839

Structural Information

Molecular Formula
C19H27N3O4
SMILES
CC(C)CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)N)C=O
InChI
InChI=1S/C19H27N3O4/c1-13(2)10-18(25)22-16(11-14-6-4-3-5-7-14)19(26)21-15(12-23)8-9-17(20)24/h3-7,12-13,15-16H,8-11H2,1-2H3,(H2,20,24)(H,21,26)(H,22,25)/t15-,16-/m0/s1
InChIKey
HVJNSHNXECMQQW-HOTGVXAUSA-N
Compound name
(4S)-4-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]-5-oxopentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.20016 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.20744 190.9
[M+Na]+ 384.18938 190.7
[M-H]- 360.19288 192.3
[M+NH4]+ 379.23398 201.1
[M+K]+ 400.16332 189.6
[M+H-H2O]+ 344.19742 182.1
[M+HCOO]- 406.19836 210.1
[M+CH3COO]- 420.21401 225.0
[M+Na-2H]- 382.17483 186.5
[M]+ 361.19961 190.0
[M]- 361.20071 190.0
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.