CID 493897

(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]cyclopropanecarboxylic acid

Structural Information

Molecular Formula
C24H38N4O8
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]2C[C@@H]2C(=O)O
InChI
InChI=1S/C24H38N4O8/c1-12(2)8-16(20(25)31)26-23(34)18(11-19(29)30)28-22(33)17(9-13-6-4-3-5-7-13)27-21(32)14-10-15(14)24(35)36/h12-18H,3-11H2,1-2H3,(H2,25,31)(H,26,34)(H,27,32)(H,28,33)(H,29,30)(H,35,36)/t14-,15-,16-,17-,18-/m0/s1
InChIKey
AELXJEJLRXOKQY-ATIWLJMLSA-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]cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

510.26895 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.27623 203.7
[M+Na]+ 533.25817 199.4
[M-H]- 509.26167 217.6
[M+NH4]+ 528.30277 215.0
[M+K]+ 549.23211 198.8
[M+H-H2O]+ 493.26621 197.5
[M+HCOO]- 555.26715 198.7
[M+CH3COO]- 569.28280 253.6
[M+Na-2H]- 531.24362 193.3
[M]+ 510.26840 201.1
[M]- 510.26950 201.1
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.