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]+ 730.378376 269.3
[M+Na]+ 752.360318 272.1
[M-H]- 728.363824 257.8
[M+NH4]+ 747.404923 267.2
[M+K]+ 768.334258 258.9
[M+H-H2O]+ 712.368360 239.8
[M+HCOO]- 774.369301 267.9
[M+CH3COO]- 788.384951 270.9
[M+Na-2H]- 750.345766 284.5
[M]+ 729.37055142 287.8
[M]- 729.37164858 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.