CID 493884

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

Structural Information

Molecular Formula
C29H48N4O8
SMILES
CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H]2CCCC[C@H]2C(=O)O
InChI
InChI=1S/C29H48N4O8/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/h17-23H,4-16H2,1-3H3,(H,30,37)(H,31,36)(H,32,39)(H,33,38)(H,34,35)(H,40,41)/t19-,20-,21+,22+,23+/m1/s1
InChIKey
FPGYGYSTUFYHJZ-VROINQGHSA-N
Compound name
(1R,2R)-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]cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

580.3472 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.35448 234.0
[M+Na]+ 603.33642 223.3
[M-H]- 579.33992 244.2
[M+NH4]+ 598.38102 240.9
[M+K]+ 619.31036 226.1
[M+H-H2O]+ 563.34446 225.6
[M+HCOO]- 625.34540 224.5
[M+CH3COO]- 639.36105 266.4
[M+Na-2H]- 601.32187 220.6
[M]+ 580.34665 220.0
[M]- 580.34775 220.0
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.