CID 493905

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

Structural Information

Molecular Formula
C29H42N4O9
SMILES
CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1CCCCC1)NC(=O)C2=C(C=CC=C2O)C(=O)O
InChI
InChI=1S/C29H42N4O9/c1-4-30-25(37)19(13-16(2)3)31-27(39)21(15-23(35)36)32-26(38)20(14-17-9-6-5-7-10-17)33-28(40)24-18(29(41)42)11-8-12-22(24)34/h8,11-12,16-17,19-21,34H,4-7,9-10,13-15H2,1-3H3,(H,30,37)(H,31,39)(H,32,38)(H,33,40)(H,35,36)(H,41,42)/t19-,20-,21-/m0/s1
InChIKey
YKILKNQKZVWGQY-ACRUOGEOSA-N
Compound name
2-[[(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]-3-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

590.29517 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.30245 235.4
[M+Na]+ 613.28439 227.3
[M-H]- 589.28789 237.8
[M+NH4]+ 608.32899 233.0
[M+K]+ 629.25833 230.3
[M+H-H2O]+ 573.29243 226.4
[M+HCOO]- 635.29337 215.8
[M+CH3COO]- 649.30902 267.1
[M+Na-2H]- 611.26984 267.9
[M]+ 590.29462 212.8
[M]- 590.29572 212.8
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.