CID 11125468

Cyclo[-(d-tyr)-arg-nal-gly-arg-]

Structural Information

Molecular Formula
C36H47N11O6
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)CC4=CC=C(C=C4)O)CCCN=C(N)N
InChI
InChI=1S/C36H47N11O6/c37-35(38)41-15-3-7-26-32(51)47-29(18-21-10-13-25(48)14-11-21)34(53)45-27(8-4-16-42-36(39)40)33(52)46-28(31(50)43-20-30(49)44-26)19-22-9-12-23-5-1-2-6-24(23)17-22/h1-2,5-6,9-14,17,26-29,48H,3-4,7-8,15-16,18-20H2,(H,43,50)(H,44,49)(H,45,53)(H,46,52)(H,47,51)(H4,37,38,41)(H4,39,40,42)/t26-,27-,28-,29+/m0/s1
InChIKey
IPBOFEZVRPAWQI-XFTNXAEASA-N
Compound name
2-[3-[(2S,5R,8S,11S)-8-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-11-(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

729.3711 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 730.37838 269.3
[M+Na]+ 752.36032 272.1
[M-H]- 728.36382 257.8
[M+NH4]+ 747.40492 267.2
[M+K]+ 768.33426 258.9
[M+H-H2O]+ 712.36836 239.8
[M+HCOO]- 774.36930 267.9
[M+CH3COO]- 788.38495 270.9
[M+Na-2H]- 750.34577 284.5
[M]+ 729.37055 287.8
[M]- 729.37165 287.8
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.