CID 44818870

Cyclo[(-d-tyr-arg-arg-psi[trans-cf=ch]-nal-gly-)]

Structural Information

Molecular Formula
C37H47FN10O5
SMILES
C1C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](/C(=C/[C@H](C(=O)N1)CC2=CC3=CC=CC=C3C=C2)/F)CCCN=C(N)N)CCCN=C(N)N)CC4=CC=C(C=C4)O
InChI
InChI=1S/C37H47FN10O5/c38-28-20-26(18-23-9-12-24-5-1-2-6-25(24)17-23)33(51)45-21-32(50)46-31(19-22-10-13-27(49)14-11-22)35(53)48-30(8-4-16-44-37(41)42)34(52)47-29(28)7-3-15-43-36(39)40/h1-2,5-6,9-14,17,20,26,29-31,49H,3-4,7-8,15-16,18-19,21H2,(H,45,51)(H,46,50)(H,47,52)(H,48,53)(H4,39,40,43)(H4,41,42,44)/b28-20-/t26-,29+,30+,31-/m1/s1
InChIKey
VZCBCKMLEJZFMO-GSLNXUMMSA-N
Compound name
2-[3-[(3S,6R,12R,13Z,15S)-15-[3-(diaminomethylideneamino)propyl]-14-fluoro-6-[(4-hydroxyphenyl)methyl]-12-(naphthalen-2-ylmethyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclopentadec-13-en-3-yl]propyl]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

730.3715 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.37878 276.5
[M+Na]+ 753.36072 281.1
[M-H]- 729.36422 267.3
[M+NH4]+ 748.40532 275.7
[M+K]+ 769.33466 267.4
[M+H-H2O]+ 713.36876 247.3
[M+HCOO]- 775.36970 276.3
[M+CH3COO]- 789.38535 279.1
[M+Na-2H]- 751.34617 294.4
[M]+ 730.37095 299.4
[M]- 730.37205 299.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.