CID 10440016

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

Structural Information

Molecular Formula
C37H49N11O6
SMILES
C1CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC1=O)CC2=CC=C(C=C2)O)CCCN=C(N)N)CCCN=C(N)N)CC3=CC4=CC=CC=C4C=C3
InChI
InChI=1S/C37H49N11O6/c38-36(39)43-16-3-7-27-33(52)46-28(8-4-17-44-37(40)41)34(53)48-29(21-23-9-12-24-5-1-2-6-25(24)19-23)32(51)42-18-15-31(50)45-30(35(54)47-27)20-22-10-13-26(49)14-11-22/h1-2,5-6,9-14,19,27-30,49H,3-4,7-8,15-18,20-21H2,(H,42,51)(H,45,50)(H,46,52)(H,47,54)(H,48,53)(H4,38,39,43)(H4,40,41,44)/t27-,28+,29+,30-/m1/s1
InChIKey
IBJHGVXJAHTFBW-IBHPWDLASA-N
Compound name
2-[3-[(2R,5R,8S,11S)-8-[3-(diaminomethylideneamino)propyl]-2-[(4-hydroxyphenyl)methyl]-11-(naphthalen-2-ylmethyl)-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentazacyclohexadec-5-yl]propyl]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

743.3867 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 744.39398 270.7
[M+Na]+ 766.37592 273.5
[M-H]- 742.37942 259.3
[M+NH4]+ 761.42052 268.6
[M+K]+ 782.34986 260.2
[M+H-H2O]+ 726.38396 240.7
[M+HCOO]- 788.38490 269.3
[M+CH3COO]- 802.40055 272.2
[M+Na-2H]- 764.36137 286.0
[M]+ 743.38615 289.2
[M]- 743.38725 289.2
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.