CID 5275844

1-[3-[(3s,6r,12r,13e,15s)-15-(3-guanidinopropyl)-6-[(4-hydroxyphenyl)methyl]-12-(2-naphthylmethyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclopentadec-13-en-3-yl]propyl]guanidine

Structural Information

Molecular Formula
C37H48N10O5
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)CCCN=C(N)N)CCCN=C(N)N)CC4=CC=C(C=C4)O
InChI
InChI=1S/C37H48N10O5/c38-36(39)42-17-3-7-28-14-13-27(20-24-9-12-25-5-1-2-6-26(25)19-24)33(50)44-22-32(49)46-31(21-23-10-15-29(48)16-11-23)35(52)47-30(34(51)45-28)8-4-18-43-37(40)41/h1-2,5-6,9-16,19,27-28,30-31,48H,3-4,7-8,17-18,20-22H2,(H,44,50)(H,45,51)(H,46,49)(H,47,52)(H4,38,39,42)(H4,40,41,43)/b14-13+/t27-,28-,30-,31+/m0/s1
InChIKey
QXRJXEXMBUYASJ-DPJVAFKESA-N
Compound name
2-[3-[(3S,6R,12R,13E,15S)-15-[3-(diaminomethylideneamino)propyl]-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

2
References

0
Patents

712.3809 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 713.38818 271.3
[M+Na]+ 735.37012 275.6
[M-H]- 711.37362 261.9
[M+NH4]+ 730.41472 270.4
[M+K]+ 751.34406 262.5
[M+H-H2O]+ 695.37816 241.9
[M+HCOO]- 757.37910 271.1
[M+CH3COO]- 771.39475 274.0
[M+Na-2H]- 733.35557 288.9
[M]+ 712.38035 293.9
[M]- 712.38145 293.9
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.