CID 506715

L-leucinamide, n-[4-(dimethylamino)benzoyl]-l-valyl-l-valyl-n1-[(1s)-1-formylpropyl]-

Structural Information

Molecular Formula
C29H47N5O5
SMILES
CC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)C1=CC=C(C=C1)N(C)C
InChI
InChI=1S/C29H47N5O5/c1-10-21(16-35)30-27(37)23(15-17(2)3)31-28(38)24(18(4)5)33-29(39)25(19(6)7)32-26(36)20-11-13-22(14-12-20)34(8)9/h11-14,16-19,21,23-25H,10,15H2,1-9H3,(H,30,37)(H,31,38)(H,32,36)(H,33,39)/t21-,23-,24-,25-/m0/s1
InChIKey
NVPAXSLMJLRNGQ-LFBFJMOVSA-N
Compound name
4-(dimethylamino)-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxobutan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

545.3577 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.36498 228.4
[M+Na]+ 568.34692 248.9
[M-H]- 544.35042 244.8
[M+NH4]+ 563.39152 245.4
[M+K]+ 584.32086 243.2
[M+H-H2O]+ 528.35496 233.4
[M+HCOO]- 590.35590 213.9
[M+CH3COO]- 604.37155 273.6
[M+Na-2H]- 566.33237 224.5
[M]+ 545.35715 219.8
[M]- 545.35825 219.8
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.