CID 493901

2-[[(1s)-2-[[(1s)-1-[[(1s)-1-carbamoyl-3-methyl-butyl]carbamoyl]-3-hydroxy-3-oxo-propyl]amino]-1-(cyclohexylmethyl)-2-oxo-ethyl]carbamoyl]cyclopentene-1-carboxylic acid

Structural Information

Molecular Formula
C26H40N4O8
SMILES
CC(C)C[C@@H](C(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1CCCCC1)NC(=O)C2=C(CCC2)C(=O)O
InChI
InChI=1S/C26H40N4O8/c1-14(2)11-18(22(27)33)28-25(36)20(13-21(31)32)30-24(35)19(12-15-7-4-3-5-8-15)29-23(34)16-9-6-10-17(16)26(37)38/h14-15,18-20H,3-13H2,1-2H3,(H2,27,33)(H,28,36)(H,29,34)(H,30,35)(H,31,32)(H,37,38)/t18-,19-,20-/m0/s1
InChIKey
FIIVTVIWRAJESW-UFYCRDLUSA-N
Compound name
2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]cyclopentene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

536.2846 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.29188 225.0
[M+Na]+ 559.27382 216.7
[M-H]- 535.27732 225.1
[M+NH4]+ 554.31842 224.6
[M+K]+ 575.24776 219.3
[M+H-H2O]+ 519.28186 217.0
[M+HCOO]- 581.28280 207.4
[M+CH3COO]- 595.29845 256.8
[M+Na-2H]- 557.25927 211.5
[M]+ 536.28405 217.3
[M]- 536.28515 217.3
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.