CID 11686297

Chembl1956255

Structural Information

Molecular Formula
C36H47N11O5
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)CCCN=C(N)N)CC4=CC=CC=C4
InChI
InChI=1S/C36H47N11O5/c37-35(38)41-16-6-12-26-32(50)45-27(13-7-17-42-36(39)40)33(51)47-28(20-23-14-15-24-10-4-5-11-25(24)18-23)31(49)43-21-30(48)44-29(34(52)46-26)19-22-8-2-1-3-9-22/h1-5,8-11,14-15,18,26-29H,6-7,12-13,16-17,19-21H2,(H,43,49)(H,44,48)(H,45,50)(H,46,52)(H,47,51)(H4,37,38,41)(H4,39,40,42)/t26-,27-,28-,29+/m0/s1
InChIKey
AJLYIQIZHSFNCU-XFTNXAEASA-N
Compound name
2-[3-[(2S,5S,8S,14R)-14-benzyl-5-[3-(diaminomethylideneamino)propyl]-8-(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

2
References

0
Patents

713.37616 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 714.38344 268.7
[M+Na]+ 736.36538 271.8
[M-H]- 712.36888 257.2
[M+NH4]+ 731.40998 266.7
[M+K]+ 752.33932 258.4
[M+H-H2O]+ 696.37342 239.0
[M+HCOO]- 758.37436 267.5
[M+CH3COO]- 772.39001 270.5
[M+Na-2H]- 734.35083 283.5
[M]+ 713.37561 288.4
[M]- 713.37671 288.4
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.