CID 493899

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

Structural Information

Molecular Formula
C25H40N4O8
SMILES
CC(C)C[C@@H](C(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H]2CC[C@@H]2C(=O)O
InChI
InChI=1S/C25H40N4O8/c1-13(2)10-17(21(26)32)27-24(35)19(12-20(30)31)29-23(34)18(11-14-6-4-3-5-7-14)28-22(33)15-8-9-16(15)25(36)37/h13-19H,3-12H2,1-2H3,(H2,26,32)(H,27,35)(H,28,33)(H,29,34)(H,30,31)(H,36,37)/t15-,16-,17-,18-,19-/m0/s1
InChIKey
XBOFYBKPEHGXSM-VMXHOPILSA-N
Compound name
(1S,2S)-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]cyclobutane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

524.2846 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.29188 239.6
[M+Na]+ 547.27382 227.8
[M-H]- 523.27732 237.9
[M+NH4]+ 542.31842 219.0
[M+K]+ 563.24776 234.9
[M+H-H2O]+ 507.28186 222.6
[M+HCOO]- 569.28280 202.5
[M+CH3COO]- 583.29845 257.2
[M+Na-2H]- 545.25927 223.2
[M]+ 524.28405 238.9
[M]- 524.28515 238.9
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.