CID 493906

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

Structural Information

Molecular Formula
C24H40N4O8
SMILES
CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N)NC(=O)[C@@H]1CCCC[C@H]1C(=O)O
InChI
InChI=1S/C24H40N4O8/c1-4-5-10-16(26-21(32)14-8-6-7-9-15(14)24(35)36)22(33)28-18(12-19(29)30)23(34)27-17(20(25)31)11-13(2)3/h13-18H,4-12H2,1-3H3,(H2,25,31)(H,26,32)(H,27,34)(H,28,33)(H,29,30)(H,35,36)/t14-,15-,16+,17+,18+/m1/s1
InChIKey
AVNGCZVLYXJBGL-ZBRFXRBCSA-N
Compound name
(1R,2R)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

512.2846 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.29188 214.2
[M+Na]+ 535.27382 228.5
[M-H]- 511.27732 227.8
[M+NH4]+ 530.31842 223.5
[M+K]+ 551.24776 221.2
[M+H-H2O]+ 495.28186 215.7
[M+HCOO]- 557.28280 203.2
[M+CH3COO]- 571.29845 254.7
[M+Na-2H]- 533.25927 207.4
[M]+ 512.28405 203.0
[M]- 512.28515 203.0
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

No patent data available for this compound.