CID 493925

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

Structural Information

Molecular Formula
C26H36N4O9
SMILES
CC(C)C[C@@H](C(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C1=CC(=CC=C1)O)NC(=O)[C@@H]2CCCC[C@H]2C(=O)O
InChI
InChI=1S/C26H36N4O9/c1-13(2)10-18(22(27)34)28-24(36)19(12-20(32)33)29-25(37)21(14-6-5-7-15(31)11-14)30-23(35)16-8-3-4-9-17(16)26(38)39/h5-7,11,13,16-19,21,31H,3-4,8-10,12H2,1-2H3,(H2,27,34)(H,28,36)(H,29,37)(H,30,35)(H,32,33)(H,38,39)/t16-,17-,18+,19+,21+/m1/s1
InChIKey
AIQZCNMJOWDAJB-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-(3-hydroxyphenyl)-2-oxoethyl]carbamoyl]cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

548.2482 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.25548 223.5
[M+Na]+ 571.23742 216.6
[M-H]- 547.24092 222.6
[M+NH4]+ 566.28202 217.1
[M+K]+ 587.21136 219.8
[M+H-H2O]+ 531.24546 214.8
[M+HCOO]- 593.24640 201.4
[M+CH3COO]- 607.26205 259.3
[M+Na-2H]- 569.22287 258.8
[M]+ 548.24765 216.6
[M]- 548.24875 216.6
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.