CID 497580

1-[[(2s)-2-[[(2s)-2-[[(2s)-2-acetamido-2-cyclohexyl-acetyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]cyclopropanecarboxylic acid

Structural Information

Molecular Formula
C24H36N4O10
SMILES
CC(=O)N[C@@H](C1CCCCC1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)NC2(CC2)C(=O)O
InChI
InChI=1S/C24H36N4O10/c1-13(29)25-19(14-5-3-2-4-6-14)22(36)27-15(7-9-17(30)31)20(34)26-16(8-10-18(32)33)21(35)28-24(11-12-24)23(37)38/h14-16,19H,2-12H2,1H3,(H,25,29)(H,26,34)(H,27,36)(H,28,35)(H,30,31)(H,32,33)(H,37,38)/t15-,16-,19-/m0/s1
InChIKey
UEGBTWDFXYZLEC-BXWFABGCSA-N
Compound name
1-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

540.24316 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.25044 209.9
[M+Na]+ 563.23238 224.3
[M-H]- 539.23588 223.6
[M+NH4]+ 558.27698 219.8
[M+K]+ 579.20632 215.4
[M+H-H2O]+ 523.24042 201.9
[M+HCOO]- 585.24136 201.9
[M+CH3COO]- 599.25701 253.5
[M+Na-2H]- 561.21783 234.4
[M]+ 540.24261 205.8
[M]- 540.24371 205.8
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.