CID 6481514

Bdbm9729

Structural Information

Molecular Formula
C35H53N5O9
SMILES
CCCC(C(=O)C(=O)NCC(=O)N[C@@H](C1=CC=CC=C1)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C2CCCCC2)NC(=O)OCC(C)C
InChI
InChI=1S/C35H53N5O9/c1-6-13-25(30(42)33(45)36-19-27(41)39-29(34(46)47)24-16-11-8-12-17-24)37-31(43)26(18-21(2)3)38-32(44)28(23-14-9-7-10-15-23)40-35(48)49-20-22(4)5/h8,11-12,16-17,21-23,25-26,28-29H,6-7,9-10,13-15,18-20H2,1-5H3,(H,36,45)(H,37,43)(H,38,44)(H,39,41)(H,40,48)(H,46,47)/t25?,26-,28-,29-/m0/s1
InChIKey
HMKALQXHYLSSFL-ZLMDOPAYSA-N
Compound name
(2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-4-methylpentanoyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

687.38434 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 688.39162 241.2
[M+Na]+ 710.37356 259.8
[M-H]- 686.37706 259.7
[M+NH4]+ 705.41816 258.0
[M+K]+ 726.34750 252.9
[M+H-H2O]+ 670.38160 246.0
[M+HCOO]- 732.38254 226.0
[M+CH3COO]- 746.39819 289.5
[M+Na-2H]- 708.35901 292.0
[M]+ 687.38379 231.6
[M]- 687.38489 231.6
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.