CID 493928

(1r,2r)-2-[[(1s)-2-[[(1s)-4-amino-1-[[(1s)-1-carbamoyl-3-methyl-butyl]carbamoyl]-4-oxo-butyl]amino]-1-(cyclohexylmethyl)-2-oxo-ethyl]carbamoyl]cyclohexanecarboxylic acid

Structural Information

Molecular Formula
C28H47N5O7
SMILES
CC(C)C[C@@H](C(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H]2CCCC[C@H]2C(=O)O
InChI
InChI=1S/C28H47N5O7/c1-16(2)14-21(24(30)35)32-26(37)20(12-13-23(29)34)31-27(38)22(15-17-8-4-3-5-9-17)33-25(36)18-10-6-7-11-19(18)28(39)40/h16-22H,3-15H2,1-2H3,(H2,29,34)(H2,30,35)(H,31,38)(H,32,37)(H,33,36)(H,39,40)/t18-,19-,20+,21+,22+/m1/s1
InChIKey
UVEKDOVEUNMJTG-AANPDWTMSA-N
Compound name
(1R,2R)-2-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-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

0
Patents

565.34753 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 566.35481 231.5
[M+Na]+ 588.33675 221.0
[M-H]- 564.34025 230.8
[M+NH4]+ 583.38135 228.6
[M+K]+ 604.31069 223.9
[M+H-H2O]+ 548.34479 222.7
[M+HCOO]- 610.34573 212.4
[M+CH3COO]- 624.36138 268.7
[M+Na-2H]- 586.32220 217.2
[M]+ 565.34698 220.1
[M]- 565.34808 220.1
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.