CID 6482453

Bdbm9929

Structural Information

Molecular Formula
C36H55N5O9
SMILES
CCCCC[C@@H](C(=O)NC(CCC)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/c1-5-7-10-20-27(39-33(45)29(24-16-11-8-12-17-24)41-36(49)50-22-23(3)4)32(44)38-26(15-6-2)31(43)34(46)37-21-28(42)40-30(35(47)48)25-18-13-9-14-19-25/h9,13-14,18-19,23-24,26-27,29-30H,5-8,10-12,15-17,20-22H2,1-4H3,(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
PVQNEPRTDDNIEP-AGDVDVTHSA-N
Compound name
(2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]heptanoyl]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

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 702.40724 246.0
[M+Na]+ 724.38918 264.2
[M-H]- 700.39268 263.1
[M+NH4]+ 719.43378 261.5
[M+K]+ 740.36312 257.0
[M+H-H2O]+ 684.39722 250.3
[M+HCOO]- 746.39816 232.7
[M+CH3COO]- 760.41381 291.3
[M+Na-2H]- 722.37463 293.7
[M]+ 701.39941 236.2
[M]- 701.40051 236.2
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.