CID 493921

(1r,2r)-2-({(s)-1-(4-bromo-phenyl)-1-[(s)-1-((s)-1-carbamoyl-3-methyl-butylcarbamoyl)-2-carboxy-ethylcarbamoyl]-methyl}-carbamoyl)-cyclohexanecarboxylic acid

Structural Information

Molecular Formula
C26H35BrN4O8
SMILES
CC(C)C[C@@H](C(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C1=CC=C(C=C1)Br)NC(=O)[C@@H]2CCCC[C@H]2C(=O)O
InChI
InChI=1S/C26H35BrN4O8/c1-13(2)11-18(22(28)34)29-24(36)19(12-20(32)33)30-25(37)21(14-7-9-15(27)10-8-14)31-23(35)16-5-3-4-6-17(16)26(38)39/h7-10,13,16-19,21H,3-6,11-12H2,1-2H3,(H2,28,34)(H,29,36)(H,30,37)(H,31,35)(H,32,33)(H,38,39)/t16-,17-,18+,19+,21+/m1/s1
InChIKey
MAXPLHLDDWUYFJ-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]-1-(4-bromophenyl)-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

610.1638 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.17108 227.7
[M+Na]+ 633.15302 223.2
[M-H]- 609.15652 229.6
[M+NH4]+ 628.19762 228.7
[M+K]+ 649.12696 216.1
[M+H-H2O]+ 593.16106 222.2
[M+HCOO]- 655.16200 234.4
[M+CH3COO]- 669.17765 262.8
[M+Na-2H]- 631.13847 217.0
[M]+ 610.16325 238.3
[M]- 610.16435 238.3
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.