CID 11505556

Chembl4159140

Structural Information

Molecular Formula
C30H43N11O5
SMILES
C[C@@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N1)CC2=CC3=CC=CC=C3C=C2)CCCN=C(N)N)CCCN=C(N)N
InChI
InChI=1S/C30H43N11O5/c1-17-25(43)39-21(8-4-12-35-29(31)32)27(45)40-22(9-5-13-36-30(33)34)28(46)41-23(26(44)37-16-24(42)38-17)15-18-10-11-19-6-2-3-7-20(19)14-18/h2-3,6-7,10-11,14,17,21-23H,4-5,8-9,12-13,15-16H2,1H3,(H,37,44)(H,38,42)(H,39,43)(H,40,45)(H,41,46)(H4,31,32,35)(H4,33,34,36)/t17-,21+,22+,23+/m1/s1
InChIKey
LKKSXQJVPNKJEO-SZOBAZRNSA-N
Compound name
2-[3-[(2S,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-methyl-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

3
References

0
Patents

637.34485 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 638.35213 258.9
[M+Na]+ 660.33407 260.5
[M-H]- 636.33757 246.1
[M+NH4]+ 655.37867 256.1
[M+K]+ 676.30801 248.1
[M+H-H2O]+ 620.34211 230.5
[M+HCOO]- 682.34305 257.1
[M+CH3COO]- 696.35870 260.4
[M+Na-2H]- 658.31952 272.9
[M]+ 637.34430 274.1
[M]- 637.34540 274.1
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.