CID 493910

(1r,2r)-2-({(s)-1-[(s)-1-((s)-1-carbamoyl-3-methyl-butylcarbamoyl)-2-carboxy-ethylcarbamoyl]-1-phenyl-methyl}-carbamoyl)-cyclohexanecarboxylic acid

Structural Information

Molecular Formula
C26H36N4O8
SMILES
CC(C)C[C@@H](C(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C1=CC=CC=C1)NC(=O)[C@@H]2CCCC[C@H]2C(=O)O
InChI
InChI=1S/C26H36N4O8/c1-14(2)12-18(22(27)33)28-24(35)19(13-20(31)32)29-25(36)21(15-8-4-3-5-9-15)30-23(34)16-10-6-7-11-17(16)26(37)38/h3-5,8-9,14,16-19,21H,6-7,10-13H2,1-2H3,(H2,27,33)(H,28,35)(H,29,36)(H,30,34)(H,31,32)(H,37,38)/t16-,17-,18+,19+,21+/m1/s1
InChIKey
IBSYULIILLMHFW-AGRFSFNASA-N
Compound name
(1R,2R)-2-[[(1S)-2-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxo-1-phenylethyl]carbamoyl]cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

532.2533 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.26058 222.0
[M+Na]+ 555.24252 214.9
[M-H]- 531.24602 222.2
[M+NH4]+ 550.28712 222.3
[M+K]+ 571.21646 217.5
[M+H-H2O]+ 515.25056 213.0
[M+HCOO]- 577.25150 231.4
[M+CH3COO]- 591.26715 257.0
[M+Na-2H]- 553.22797 211.0
[M]+ 532.25275 215.1
[M]- 532.25385 215.1
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.