CID 493887

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

Structural Information

Molecular Formula
C31H40N4O8
SMILES
CC(C)C[C@@H](C(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1CCCCC1)NC(=O)C2=CC3=CC=CC=C3C=C2C(=O)O
InChI
InChI=1S/C31H40N4O8/c1-17(2)12-23(27(32)38)33-30(41)25(16-26(36)37)35-29(40)24(13-18-8-4-3-5-9-18)34-28(39)21-14-19-10-6-7-11-20(19)15-22(21)31(42)43/h6-7,10-11,14-15,17-18,23-25H,3-5,8-9,12-13,16H2,1-2H3,(H2,32,38)(H,33,41)(H,34,39)(H,35,40)(H,36,37)(H,42,43)/t23-,24-,25-/m0/s1
InChIKey
PVQOWXVXEMVBOZ-SDHOMARFSA-N
Compound name
3-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]naphthalene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

596.2846 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.29188 234.9
[M+Na]+ 619.27382 227.0
[M-H]- 595.27732 235.2
[M+NH4]+ 614.31842 233.3
[M+K]+ 635.24776 229.3
[M+H-H2O]+ 579.28186 225.9
[M+HCOO]- 641.28280 242.0
[M+CH3COO]- 655.29845 270.7
[M+Na-2H]- 617.25927 225.0
[M]+ 596.28405 228.9
[M]- 596.28515 228.9
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.