CID 491568

Schembl13707670

Structural Information

Molecular Formula
C36H55N5O9
SMILES
CC(C)C[C@@H](C(=O)NC(CC(C)C)C(=O)C(=O)NCC(=O)N[C@@H](C1=CC=CC=C1)C(=O)O)NC(=O)[C@H](C2CCCCC2)NC(=O)OCC(C)C
InChI
InChI=1S/C36H55N5O9/c1-21(2)17-26(31(43)34(46)37-19-28(42)40-30(35(47)48)25-15-11-8-12-16-25)38-32(44)27(18-22(3)4)39-33(45)29(24-13-9-7-10-14-24)41-36(49)50-20-23(5)6/h8,11-12,15-16,21-24,26-27,29-30H,7,9-10,13-14,17-20H2,1-6H3,(H,37,46)(H,38,44)(H,39,45)(H,40,42)(H,41,49)(H,47,48)/t26?,27-,29-,30-/m0/s1
InChIKey
LWNNMSSTOVGOFD-AGDVDVTHSA-N
Compound name
(2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-4-methylpentanoyl]amino]-5-methyl-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

701.39996 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 702.40724 260.3
[M+Na]+ 724.38918 261.1
[M-H]- 700.39268 261.5
[M+NH4]+ 719.43378 260.4
[M+K]+ 740.36312 255.2
[M+H-H2O]+ 684.39722 238.2
[M+HCOO]- 746.39816 224.5
[M+CH3COO]- 760.41381 292.8
[M+Na-2H]- 722.37463 296.0
[M]+ 701.39941 298.8
[M]- 701.40051 298.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe