CID 493889

3-[[(1s)-1-(cyclohexylmethyl)-2-[[(1s)-1-[[(1s)-1-(ethylcarbamoyl)-3-methyl-butyl]carbamoyl]-3-hydroxy-3-oxo-propyl]amino]-2-oxo-ethyl]carbamoyl]pyridine-2-carboxylic acid

Structural Information

Molecular Formula
C28H41N5O8
SMILES
CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1CCCCC1)NC(=O)C2=C(N=CC=C2)C(=O)O
InChI
InChI=1S/C28H41N5O8/c1-4-29-25(37)19(13-16(2)3)32-27(39)21(15-22(34)35)33-26(38)20(14-17-9-6-5-7-10-17)31-24(36)18-11-8-12-30-23(18)28(40)41/h8,11-12,16-17,19-21H,4-7,9-10,13-15H2,1-3H3,(H,29,37)(H,31,36)(H,32,39)(H,33,38)(H,34,35)(H,40,41)/t19-,20-,21-/m0/s1
InChIKey
SKMMJAKPAVKZGM-ACRUOGEOSA-N
Compound name
3-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-(ethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]pyridine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

575.29553 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 576.30281 231.6
[M+Na]+ 598.28475 223.6
[M-H]- 574.28825 230.9
[M+NH4]+ 593.32935 233.2
[M+K]+ 614.25869 226.1
[M+H-H2O]+ 558.29279 221.8
[M+HCOO]- 620.29373 216.1
[M+CH3COO]- 634.30938 264.7
[M+Na-2H]- 596.27020 221.6
[M]+ 575.29498 226.8
[M]- 575.29608 226.8
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.