CID 11636255

Cyclo[-arg-arg-nal-gly-(d-phe(4-f))-]

Structural Information

Molecular Formula
C36H46FN11O5
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)CCCN=C(N)N)CC4=CC=C(C=C4)F
InChI
InChI=1S/C36H46FN11O5/c37-25-13-10-21(11-14-25)18-29-34(53)47-26(7-3-15-42-35(38)39)32(51)46-27(8-4-16-43-36(40)41)33(52)48-28(31(50)44-20-30(49)45-29)19-22-9-12-23-5-1-2-6-24(23)17-22/h1-2,5-6,9-14,17,26-29H,3-4,7-8,15-16,18-20H2,(H,44,50)(H,45,49)(H,46,51)(H,47,53)(H,48,52)(H4,38,39,42)(H4,40,41,43)/t26-,27-,28-,29+/m0/s1
InChIKey
VDTSFKZGIWWAEH-XFTNXAEASA-N
Compound name
2-[3-[(2S,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-fluorophenyl)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

1
References

0
Patents

731.36676 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 732.37404 274.1
[M+Na]+ 754.35598 277.4
[M-H]- 730.35948 262.8
[M+NH4]+ 749.40058 272.2
[M+K]+ 770.32992 263.4
[M+H-H2O]+ 714.36402 244.5
[M+HCOO]- 776.36496 272.9
[M+CH3COO]- 790.38061 275.7
[M+Na-2H]- 752.34143 289.2
[M]+ 731.36621 294.0
[M]- 731.36731 294.0
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.