CID 11513294

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

Structural Information

Molecular Formula
C37H49N11O6
SMILES
COC1=CC=C(C=C1)C[C@@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N2)CC3=CC4=CC=CC=C4C=C3)CCCN=C(N)N)CCCN=C(N)N
InChI
InChI=1S/C37H49N11O6/c1-54-26-14-11-22(12-15-26)19-30-35(53)47-27(8-4-16-42-36(38)39)33(51)46-28(9-5-17-43-37(40)41)34(52)48-29(32(50)44-21-31(49)45-30)20-23-10-13-24-6-2-3-7-25(24)18-23/h2-3,6-7,10-15,18,27-30H,4-5,8-9,16-17,19-21H2,1H3,(H,44,50)(H,45,49)(H,46,51)(H,47,53)(H,48,52)(H4,38,39,42)(H4,40,41,43)/t27-,28-,29-,30+/m0/s1
InChIKey
JIQHNAMQGOTIMA-GCXHJFECSA-N
Compound name
2-[3-[(2S,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-methoxyphenyl)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

743.3867 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 744.39398 274.5
[M+Na]+ 766.37592 277.5
[M-H]- 742.37942 263.2
[M+NH4]+ 761.42052 272.4
[M+K]+ 782.34986 263.5
[M+H-H2O]+ 726.38396 245.0
[M+HCOO]- 788.38490 273.1
[M+CH3COO]- 802.40055 275.9
[M+Na-2H]- 764.36137 289.5
[M]+ 743.38615 293.4
[M]- 743.38725 293.4
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.