CID 493926

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

Structural Information

Molecular Formula
C28H46N4O8
SMILES
CC(C)C[C@@H](C(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H]2CCCC[C@H]2C(=O)O
InChI
InChI=1S/C28H46N4O8/c1-16(2)14-21(24(29)35)31-26(37)20(12-13-23(33)34)30-27(38)22(15-17-8-4-3-5-9-17)32-25(36)18-10-6-7-11-19(18)28(39)40/h16-22H,3-15H2,1-2H3,(H2,29,35)(H,30,38)(H,31,37)(H,32,36)(H,33,34)(H,39,40)/t18-,19-,20+,21+,22+/m1/s1
InChIKey
DWJYJCUDULYSMN-AANPDWTMSA-N
Compound name
(1R,2R)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-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

1
Patents

566.33154 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.33882 230.1
[M+Na]+ 589.32076 219.7
[M-H]- 565.32426 228.5
[M+NH4]+ 584.36536 231.3
[M+K]+ 605.29470 222.5
[M+H-H2O]+ 549.32880 221.8
[M+HCOO]- 611.32974 215.6
[M+CH3COO]- 625.34539 264.0
[M+Na-2H]- 587.30621 216.1
[M]+ 566.33099 220.0
[M]- 566.33209 220.0
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

patents stripe