CID 5278963

Chembl1956254

Structural Information

Molecular Formula
C36H47N9O6
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)CCCCN)CC4=CC=C(C=C4)O
InChI
InChI=1S/C36H47N9O6/c37-16-4-3-8-27-33(49)43-28(9-5-17-40-36(38)39)34(50)45-29(20-23-10-13-24-6-1-2-7-25(24)18-23)32(48)41-21-31(47)42-30(35(51)44-27)19-22-11-14-26(46)15-12-22/h1-2,6-7,10-15,18,27-30,46H,3-5,8-9,16-17,19-21,37H2,(H,41,48)(H,42,47)(H,43,49)(H,44,51)(H,45,50)(H4,38,39,40)/t27-,28-,29-,30+/m0/s1
InChIKey
KHAJTASUXODXRA-GCXHJFECSA-N
Compound name
2-[3-[(2S,5S,11R,14S)-14-(4-aminobutyl)-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

2
References

0
Patents

701.3649 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 702.37218 265.9
[M+Na]+ 724.35412 270.0
[M-H]- 700.35762 253.8
[M+NH4]+ 719.39872 263.7
[M+K]+ 740.32806 254.3
[M+H-H2O]+ 684.36216 236.8
[M+HCOO]- 746.36310 264.7
[M+CH3COO]- 760.37875 267.8
[M+Na-2H]- 722.33957 276.7
[M]+ 701.36435 280.7
[M]- 701.36545 280.7
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.