CID 71592147

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

Structural Information

Molecular Formula
C37H49N11O6
SMILES
CN=C(N)NCCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)O)CC3=CC4=CC=CC=C4C=C3)CCCN=C(N)N
InChI
InChI=1S/C37H49N11O6/c1-41-37(40)43-17-5-9-27-33(52)46-28(8-4-16-42-36(38)39)34(53)48-29(20-23-10-13-24-6-2-3-7-25(24)18-23)32(51)44-21-31(50)45-30(35(54)47-27)19-22-11-14-26(49)15-12-22/h2-3,6-7,10-15,18,27-30,49H,4-5,8-9,16-17,19-21H2,1H3,(H,44,51)(H,45,50)(H,46,52)(H,47,54)(H,48,53)(H4,38,39,42)(H3,40,41,43)/t27-,28-,29-,30-/m0/s1
InChIKey
DPFJVPUPDIDGPI-KRCBVYEFSA-N
Compound name
1-[3-[(2S,5S,8S,14S)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]-2-methylguanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

743.3867 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 744.39398 272.9
[M+Na]+ 766.37592 275.8
[M-H]- 742.37942 261.5
[M+NH4]+ 761.42052 270.8
[M+K]+ 782.34986 262.1
[M+H-H2O]+ 726.38396 243.4
[M+HCOO]- 788.38490 271.5
[M+CH3COO]- 802.40055 274.4
[M+Na-2H]- 764.36137 288.1
[M]+ 743.38615 291.4
[M]- 743.38725 291.4
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.