CID 510538

Methyl (2s)-2-[[4-[2-[[5-[[(1s)-1-methoxycarbonyl-3-methyl-butyl]carbamoyl]-1h-imidazole-4-carbonyl]-methyl-amino]ethyl-methyl-carbamoyl]-1h-imidazole-5-carbonyl]amino]-4-methyl-pentanoate

Structural Information

Molecular Formula
C28H42N8O8
SMILES
CC(C)C[C@@H](C(=O)OC)NC(=O)C1=C(NC=N1)C(=O)N(C)CCN(C)C(=O)C2=C(N=CN2)C(=O)N[C@@H](CC(C)C)C(=O)OC
InChI
InChI=1S/C28H42N8O8/c1-15(2)11-17(27(41)43-7)33-23(37)19-21(31-13-29-19)25(39)35(5)9-10-36(6)26(40)22-20(30-14-32-22)24(38)34-18(12-16(3)4)28(42)44-8/h13-18H,9-12H2,1-8H3,(H,29,31)(H,30,32)(H,33,37)(H,34,38)/t17-,18-/m0/s1
InChIKey
HBQRDUUIUHZSFF-ROUUACIJSA-N
Compound name
methyl (2S)-2-[[5-[2-[[4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]-methylamino]ethyl-methylcarbamoyl]-1H-imidazole-4-carbonyl]amino]-4-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

618.31256 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.31984 238.3
[M+Na]+ 641.30178 239.9
[M-H]- 617.30528 238.5
[M+NH4]+ 636.34638 254.6
[M+K]+ 657.27572 233.2
[M+H-H2O]+ 601.30982 230.3
[M+HCOO]- 663.31076 223.9
[M+CH3COO]- 677.32641 273.9
[M+Na-2H]- 639.28723 253.5
[M]+ 618.31201 272.1
[M]- 618.31311 272.1
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.