CID 71592167

1-[3-[(2s,5s,8s,14s)-5-(3-cuanidinopropyl)-14-[(4-hydroxyphenyl)methyl]-12-imino-8-(2-naphthylmethyl)-3,6,9,15-tetraoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine

Structural Information

Molecular Formula
C36H48N12O5
SMILES
C1C(=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)O)N
InChI
InChI=1S/C36H48N12O5/c37-30-20-44-31(50)28(19-22-9-12-23-5-1-2-6-24(23)17-22)48-33(52)27(8-4-16-43-36(40)41)46-32(51)26(7-3-15-42-35(38)39)47-34(53)29(45-30)18-21-10-13-25(49)14-11-21/h1-2,5-6,9-14,17,26-29,49H,3-4,7-8,15-16,18-20H2,(H2,37,45)(H,44,50)(H,46,51)(H,47,53)(H,48,52)(H4,38,39,42)(H4,40,41,43)/t26-,27-,28-,29-/m0/s1
InChIKey
FUJDLJPCMHTLGN-DZUOILHNSA-N
Compound name
2-[3-[(2S,5S,8S,14S)-12-amino-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-8-(naphthalen-2-ylmethyl)-3,6,9,15-tetraoxo-1,4,7,10,13-pentazacyclopentadec-12-en-2-yl]propyl]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
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 271.2
[M+Na]+ 751.37632 274.6
[M-H]- 727.37982 260.1
[M+NH4]+ 746.42092 269.6
[M+K]+ 767.35026 262.2
[M+H-H2O]+ 711.38436 241.9
[M+HCOO]- 773.38530 270.2
[M+CH3COO]- 787.40095 273.1
[M+Na-2H]- 749.36177 288.3
[M]+ 728.38655 293.3
[M]- 728.38765 293.3
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.