CID 10010261

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

Structural Information

Molecular Formula
C37H49N11O6
SMILES
C[C@@H]1C(=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)CCCN=C(N)N)CC4=CC=C(C=C4)O
InChI
InChI=1S/C37H49N11O6/c1-21-31(50)47-29(19-22-11-14-26(49)15-12-22)35(54)46-27(8-4-16-42-36(38)39)32(51)45-28(9-5-17-43-37(40)41)33(52)48-30(34(53)44-21)20-23-10-13-24-6-2-3-7-25(24)18-23/h2-3,6-7,10-15,18,21,27-30,49H,4-5,8-9,16-17,19-20H2,1H3,(H,44,53)(H,45,51)(H,46,54)(H,47,50)(H,48,52)(H4,38,39,42)(H4,40,41,43)/t21-,27-,28+,29-,30+/m1/s1
InChIKey
FAIFPAVCTHZTPJ-OITKBGNRSA-N
Compound name
2-[3-[(2R,5S,8S,11R,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-11-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

2
References

1
Patents

743.3867 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 744.39398 273.5
[M+Na]+ 766.37592 276.6
[M-H]- 742.37942 262.3
[M+NH4]+ 761.42052 271.6
[M+K]+ 782.34986 262.9
[M+H-H2O]+ 726.38396 244.4
[M+HCOO]- 788.38490 272.3
[M+CH3COO]- 802.40055 275.1
[M+Na-2H]- 764.36137 289.2
[M]+ 743.38615 292.5
[M]- 743.38725 292.5
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.