CID 510534

Butyl (2s)-2-[[4-[2-[[5-[[(1s)-1-butoxycarbonyl-2-methyl-propyl]carbamoyl]-1h-imidazole-4-carbonyl]amino]ethylcarbamoyl]-1h-imidazole-5-carbonyl]amino]-3-methyl-butanoate

Structural Information

Molecular Formula
C30H46N8O8
SMILES
CCCCOC(=O)[C@H](C(C)C)NC(=O)C1=C(NC=N1)C(=O)NCCNC(=O)C2=C(N=CN2)C(=O)N[C@@H](C(C)C)C(=O)OCCCC
InChI
InChI=1S/C30H46N8O8/c1-7-9-13-45-29(43)19(17(3)4)37-27(41)23-21(33-15-35-23)25(39)31-11-12-32-26(40)22-24(36-16-34-22)28(42)38-20(18(5)6)30(44)46-14-10-8-2/h15-20H,7-14H2,1-6H3,(H,31,39)(H,32,40)(H,33,35)(H,34,36)(H,37,41)(H,38,42)/t19-,20-/m0/s1
InChIKey
FYBYFBSVBZKHKI-PMACEKPBSA-N
Compound name
butyl (2S)-2-[[5-[2-[[4-[[(2S)-1-butoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]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

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.35118 244.4
[M+Na]+ 669.33312 245.7
[M-H]- 645.33662 242.5
[M+NH4]+ 664.37772 245.5
[M+K]+ 685.30706 240.6
[M+H-H2O]+ 629.34116 222.6
[M+HCOO]- 691.34210 246.6
[M+CH3COO]- 705.35775 274.1
[M+Na-2H]- 667.31857 257.7
[M]+ 646.34335 272.9
[M]- 646.34445 272.9
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.