CID 493916

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

Structural Information

Molecular Formula
C27H38N4O8
SMILES
CC(C)C[C@@H](C(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]2CCCC[C@H]2C(=O)O
InChI
InChI=1S/C27H38N4O8/c1-15(2)12-19(23(28)34)29-26(37)21(14-22(32)33)31-25(36)20(13-16-8-4-3-5-9-16)30-24(35)17-10-6-7-11-18(17)27(38)39/h3-5,8-9,15,17-21H,6-7,10-14H2,1-2H3,(H2,28,34)(H,29,37)(H,30,35)(H,31,36)(H,32,33)(H,38,39)/t17-,18-,19+,20+,21+/m1/s1
InChIKey
JDZOZPNXFHSBCY-MJCUULBUSA-N
Compound name
(1R,2R)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

546.269 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.27628 226.1
[M+Na]+ 569.25822 218.6
[M-H]- 545.26172 226.1
[M+NH4]+ 564.30282 220.6
[M+K]+ 585.23216 221.1
[M+H-H2O]+ 529.26626 217.0
[M+HCOO]- 591.26720 204.6
[M+CH3COO]- 605.28285 259.8
[M+Na-2H]- 567.24367 214.6
[M]+ 546.26845 219.5
[M]- 546.26955 219.5
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.