CID 6481507

Bdbm9720

Structural Information

Molecular Formula
C34H60N6O9
SMILES
CCCC(C(=O)C(=O)NCC(=O)N[C@@H](COC(C)(C)C)C(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C1CCCCC1)NC(=O)OCC(C)C
InChI
InChI=1S/C34H60N6O9/c1-9-13-23(28(42)32(46)36-17-26(41)37-25(29(35)43)19-49-34(6,7)8)38-30(44)24(16-20(2)3)39-31(45)27(22-14-11-10-12-15-22)40-33(47)48-18-21(4)5/h20-25,27H,9-19H2,1-8H3,(H2,35,43)(H,36,46)(H,37,41)(H,38,44)(H,39,45)(H,40,47)/t23?,24-,25-,27-/m0/s1
InChIKey
LRQIHHYBLDMHIX-LYHPAYDUSA-N
Compound name
2-methylpropyl N-[(1S)-2-[[(2S)-1-[[1-[[2-[[(2S)-1-amino-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

696.4422 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.44948 237.3
[M+Na]+ 719.43142 255.1
[M-H]- 695.43492 259.3
[M+NH4]+ 714.47602 255.5
[M+K]+ 735.40536 252.0
[M+H-H2O]+ 679.43946 238.8
[M+HCOO]- 741.44040 217.2
[M+CH3COO]- 755.45605 295.9
[M+Na-2H]- 717.41687 290.4
[M]+ 696.44165 228.0
[M]- 696.44275 228.0
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.