CID 11643423

Schembl29499496

Structural Information

Molecular Formula
C39H43FN8O6
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)CC4=CC=C(C=C4)F)CC5=CC=C(C=C5)O
InChI
InChI=1S/C39H43FN8O6/c40-28-13-8-23(9-14-28)20-33-38(54)46-30(6-3-17-43-39(41)42)36(52)47-31(21-25-7-12-26-4-1-2-5-27(26)18-25)35(51)44-22-34(50)45-32(37(53)48-33)19-24-10-15-29(49)16-11-24/h1-2,4-5,7-16,18,30-33,49H,3,6,17,19-22H2,(H,44,51)(H,45,50)(H,46,54)(H,47,52)(H,48,53)(H4,41,42,43)/t30-,31-,32+,33-/m0/s1
InChIKey
FTIMPALTOVIWHK-SSNHPIBPSA-N
Compound name
2-[3-[(2S,5S,11R,14S)-14-[(4-fluorophenyl)methyl]-11-[(4-hydroxyphenyl)methyl]-5-(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

2
References

14
Patents

738.329 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 739.33628 270.0
[M+Na]+ 761.31822 276.3
[M-H]- 737.32172 259.8
[M+NH4]+ 756.36282 268.9
[M+K]+ 777.29216 257.6
[M+H-H2O]+ 721.32626 240.4
[M+HCOO]- 783.32720 269.8
[M+CH3COO]- 797.34285 272.8
[M+Na-2H]- 759.30367 279.8
[M]+ 738.32845 288.6
[M]- 738.32955 288.6
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

patents stripe