CID 493927

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

Structural Information

Molecular Formula
C27H45N5O7
SMILES
CC(C)C[C@@H](C(=O)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H]2CCCC[C@H]2C(=O)O
InChI
InChI=1S/C27H45N5O7/c1-15(2)12-19(23(29)34)30-26(37)21(14-22(28)33)32-25(36)20(13-16-8-4-3-5-9-16)31-24(35)17-10-6-7-11-18(17)27(38)39/h15-21H,3-14H2,1-2H3,(H2,28,33)(H2,29,34)(H,30,37)(H,31,35)(H,32,36)(H,38,39)/t17-,18-,19+,20+,21+/m1/s1
InChIKey
BOFWKYVXVYKPGR-MJCUULBUSA-N
Compound name
(1R,2R)-2-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-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

551.3319 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.33918 227.6
[M+Na]+ 574.32112 217.5
[M-H]- 550.32462 227.0
[M+NH4]+ 569.36572 225.4
[M+K]+ 590.29506 220.5
[M+H-H2O]+ 534.32916 218.9
[M+HCOO]- 596.33010 209.7
[M+CH3COO]- 610.34575 266.0
[M+Na-2H]- 572.30657 213.7
[M]+ 551.33135 215.8
[M]- 551.33245 215.8
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.