CID 510530

Ethyl (2s)-2-[[4-[2-[[5-[[(1s)-1-ethoxycarbonyl-2-methyl-propyl]carbamoyl]-1h-imidazole-4-carbonyl]-ethyl-amino]ethyl-ethyl-carbamoyl]-1h-imidazole-5-carbonyl]amino]-3-methyl-butanoate

Structural Information

Molecular Formula
C30H46N8O8
SMILES
CCN(CCN(CC)C(=O)C1=C(N=CN1)C(=O)N[C@@H](C(C)C)C(=O)OCC)C(=O)C2=C(N=CN2)C(=O)N[C@@H](C(C)C)C(=O)OCC
InChI
InChI=1S/C30H46N8O8/c1-9-37(27(41)23-21(31-15-33-23)25(39)35-19(17(5)6)29(43)45-11-3)13-14-38(10-2)28(42)24-22(32-16-34-24)26(40)36-20(18(7)8)30(44)46-12-4/h15-20H,9-14H2,1-8H3,(H,31,33)(H,32,34)(H,35,39)(H,36,40)/t19-,20-/m0/s1
InChIKey
LXISSKJUZLUYBM-PMACEKPBSA-N
Compound name
ethyl (2S)-2-[[5-[2-[[4-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]-ethylamino]ethyl-ethylcarbamoyl]-1H-imidazole-4-carbonyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

646.3439 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.35118 244.0
[M+Na]+ 669.33312 245.6
[M-H]- 645.33662 244.2
[M+NH4]+ 664.37772 260.9
[M+K]+ 685.30706 238.7
[M+H-H2O]+ 629.34116 222.4
[M+HCOO]- 691.34210 229.4
[M+CH3COO]- 705.35775 279.1
[M+Na-2H]- 667.31857 259.4
[M]+ 646.34335 277.8
[M]- 646.34445 277.8
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.