CID 11664798

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

Structural Information

Molecular Formula
C33H45N13O5
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=CN=CN4
InChI
InChI=1S/C33H45N13O5/c34-32(35)39-11-3-7-23-29(49)44-24(8-4-12-40-33(36)37)30(50)46-25(14-19-9-10-20-5-1-2-6-21(20)13-19)28(48)41-17-27(47)43-26(31(51)45-23)15-22-16-38-18-42-22/h1-2,5-6,9-10,13,16,18,23-26H,3-4,7-8,11-12,14-15,17H2,(H,38,42)(H,41,48)(H,43,47)(H,44,49)(H,45,51)(H,46,50)(H4,34,35,39)(H4,36,37,40)/t23-,24-,25-,26+/m0/s1
InChIKey
MARCNHPAAROXGB-ASDGIDEWSA-N
Compound name
2-[3-[(2S,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-(1H-imidazol-5-ylmethyl)-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

703.36664 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 704.37392 263.5
[M+Na]+ 726.35586 266.1
[M-H]- 702.35936 249.7
[M+NH4]+ 721.40046 260.6
[M+K]+ 742.32980 255.0
[M+H-H2O]+ 686.36390 233.5
[M+HCOO]- 748.36484 261.4
[M+CH3COO]- 762.38049 264.4
[M+Na-2H]- 724.34131 269.2
[M]+ 703.36609 280.0
[M]- 703.36719 280.0
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.