CID 493917

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

Structural Information

Molecular Formula
C28H40N4O8
SMILES
CC(C)C[C@@H](C(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC1=CC=CC=C1)NC(=O)[C@@H]2CCCC[C@H]2C(=O)O
InChI
InChI=1S/C28H40N4O8/c1-16(2)14-21(24(29)35)31-27(38)22(15-23(33)34)32-26(37)20(13-12-17-8-4-3-5-9-17)30-25(36)18-10-6-7-11-19(18)28(39)40/h3-5,8-9,16,18-22H,6-7,10-15H2,1-2H3,(H2,29,35)(H,30,36)(H,31,38)(H,32,37)(H,33,34)(H,39,40)/t18-,19-,20+,21+,22+/m1/s1
InChIKey
GTJIELVBKNOLRL-AANPDWTMSA-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-4-phenylbutan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

560.2846 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.29188 230.2
[M+Na]+ 583.27382 222.3
[M-H]- 559.27732 230.0
[M+NH4]+ 578.31842 223.8
[M+K]+ 599.24776 224.6
[M+H-H2O]+ 543.28186 221.0
[M+HCOO]- 605.28280 207.4
[M+CH3COO]- 619.29845 262.5
[M+Na-2H]- 581.25927 218.3
[M]+ 560.28405 223.9
[M]- 560.28515 223.9
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.