CID 5278954

Cyclo (-nal-ch2-ch2-d-tyr-d-arg-arg-)

Structural Information

Molecular Formula
C36H48N10O5
SMILES
C1CC(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H]1CC2=CC3=CC=CC=C3C=C2)CCCN=C(N)N)CCCN=C(N)N)CC4=CC=C(C=C4)O
InChI
InChI=1S/C36H48N10O5/c37-35(38)41-17-3-7-28-32(49)43-26(20-23-9-12-24-5-1-2-6-25(24)19-23)13-16-31(48)44-30(21-22-10-14-27(47)15-11-22)34(51)46-29(33(50)45-28)8-4-18-42-36(39)40/h1-2,5-6,9-12,14-15,19,26,28-30,47H,3-4,7-8,13,16-18,20-21H2,(H,43,49)(H,44,48)(H,45,50)(H,46,51)(H4,37,38,41)(H4,39,40,42)/t26-,28+,29-,30-/m1/s1
InChIKey
MMACXAIBJOUIOH-RRFVUZEHSA-N
Compound name
2-[3-[(2R,5R,8S,11R)-8-[3-(diaminomethylideneamino)propyl]-2-[(4-hydroxyphenyl)methyl]-11-(naphthalen-2-ylmethyl)-3,6,9,14-tetraoxo-1,4,7,10-tetrazacyclotetradec-5-yl]propyl]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

700.3809 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.38818 269.8
[M+Na]+ 723.37012 273.6
[M-H]- 699.37362 259.9
[M+NH4]+ 718.41472 268.6
[M+K]+ 739.34406 261.1
[M+H-H2O]+ 683.37816 241.0
[M+HCOO]- 745.37910 269.4
[M+CH3COO]- 759.39475 272.4
[M+Na-2H]- 721.35557 287.5
[M]+ 700.38035 291.0
[M]- 700.38145 291.0
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.