CID 5278961

Chembl2371850

Structural Information

Molecular Formula
C34H43N9O6
SMILES
C1C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC2=CC3=CC=CC=C3C=C2)CCCN=C(N)N)CCN)CC4=CC=C(C=C4)O
InChI
InChI=1S/C34H43N9O6/c35-14-13-26-32(48)41-25(6-3-15-38-34(36)37)31(47)43-27(18-21-7-10-22-4-1-2-5-23(22)16-21)30(46)39-19-29(45)40-28(33(49)42-26)17-20-8-11-24(44)12-9-20/h1-2,4-5,7-12,16,25-28,44H,3,6,13-15,17-19,35H2,(H,39,46)(H,40,45)(H,41,48)(H,42,49)(H,43,47)(H4,36,37,38)/t25-,26-,27-,28+/m0/s1
InChIKey
HARPNEHNTFUJLG-LAJGZZDBSA-N
Compound name
2-[3-[(2S,5S,11R,14S)-14-(2-aminoethyl)-11-[(4-hydroxyphenyl)methyl]-5-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

673.3336 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 674.34088 260.2
[M+Na]+ 696.32282 264.2
[M-H]- 672.32632 248.1
[M+NH4]+ 691.36742 258.0
[M+K]+ 712.29676 248.8
[M+H-H2O]+ 656.33086 231.3
[M+HCOO]- 718.33180 259.1
[M+CH3COO]- 732.34745 262.4
[M+Na-2H]- 694.30827 270.8
[M]+ 673.33305 274.9
[M]- 673.33415 274.9
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.