CID 11513262

Cyclo[-arg-arg-nal-gly-(d-phe(4-nh2))-]

Structural Information

Molecular Formula
C36H48N12O5
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)N
InChI
InChI=1S/C36H48N12O5/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,3-4,7-8,15-16,18-20,37H2,(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
OLVYFCVIOJFRMF-XFTNXAEASA-N
Compound name
2-[3-[(2S,5S,8S,14R)-14-[(4-aminophenyl)methyl]-5-[3-(diaminomethylideneamino)propyl]-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

728.3871 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 729.39438 269.7
[M+Na]+ 751.37632 272.5
[M-H]- 727.37982 258.3
[M+NH4]+ 746.42092 267.8
[M+K]+ 767.35026 260.6
[M+H-H2O]+ 711.38436 240.4
[M+HCOO]- 773.38530 268.5
[M+CH3COO]- 787.40095 271.4
[M+Na-2H]- 749.36177 287.0
[M]+ 728.38655 290.3
[M]- 728.38765 290.3
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.