CID 497562

(4s)-4-[[(2s)-2-[[(2s)-2-acetamido-2-cyclohexyl-acetyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]-5-[[(1r)-2-hydroxy-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C23H36N4O10S
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)N[C@@H](CS)C(=O)O
InChI
InChI=1S/C23H36N4O10S/c1-12(28)24-19(13-5-3-2-4-6-13)22(35)26-15(8-10-18(31)32)20(33)25-14(7-9-17(29)30)21(34)27-16(11-38)23(36)37/h13-16,19,38H,2-11H2,1H3,(H,24,28)(H,25,33)(H,26,35)(H,27,34)(H,29,30)(H,31,32)(H,36,37)/t14-,15-,16-,19-/m0/s1
InChIKey
HSJBBMUTZVXEGU-FPXQBCRKSA-N
Compound name
(4S)-4-[[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-4-carboxybutanoyl]amino]-5-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

560.2152 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.22248 227.2
[M+Na]+ 583.20442 238.5
[M-H]- 559.20792 239.7
[M+NH4]+ 578.24902 236.8
[M+K]+ 599.17836 232.0
[M+H-H2O]+ 543.21246 228.3
[M+HCOO]- 605.21340 212.3
[M+CH3COO]- 619.22905 256.3
[M+Na-2H]- 581.18987 218.3
[M]+ 560.21465 217.5
[M]- 560.21575 217.5
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.