CID 6482452

Bdbm9928

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

701.39996 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 702.40724 244.2
[M+Na]+ 724.38918 262.7
[M-H]- 700.39268 262.4
[M+NH4]+ 719.43378 261.0
[M+K]+ 740.36312 256.1
[M+H-H2O]+ 684.39722 248.9
[M+HCOO]- 746.39816 228.6
[M+CH3COO]- 760.41381 292.1
[M+Na-2H]- 722.37463 294.8
[M]+ 701.39941 234.7
[M]- 701.40051 234.7
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.