CID 493886

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

Structural Information

Molecular Formula
C29H42N4O8
SMILES
CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1CCCCC1)NC(=O)C2=CC=CC=C2C(=O)O
InChI
InChI=1S/C29H42N4O8/c1-4-30-26(37)21(14-17(2)3)32-28(39)23(16-24(34)35)33-27(38)22(15-18-10-6-5-7-11-18)31-25(36)19-12-8-9-13-20(19)29(40)41/h8-9,12-13,17-18,21-23H,4-7,10-11,14-16H2,1-3H3,(H,30,37)(H,31,36)(H,32,39)(H,33,38)(H,34,35)(H,40,41)/t21-,22-,23-/m0/s1
InChIKey
QDXIENPSTXSURN-VABKMULXSA-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]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

574.3003 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.30758 234.2
[M+Na]+ 597.28952 225.8
[M-H]- 573.29302 234.3
[M+NH4]+ 592.33412 233.4
[M+K]+ 613.26346 228.2
[M+H-H2O]+ 557.29756 224.8
[M+HCOO]- 619.29850 216.3
[M+CH3COO]- 633.31415 264.9
[M+Na-2H]- 595.27497 222.9
[M]+ 574.29975 229.1
[M]- 574.30085 229.1
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.