CID 11527796

Schembl29367166

Structural Information

Molecular Formula
C36H46FN11O5
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)CCCN=C(N)N
InChI
InChI=1S/C36H46FN11O5/c37-25-13-10-21(11-14-25)18-29-34(53)46-27(8-4-16-43-36(40)41)33(52)47-28(19-22-9-12-23-5-1-2-6-24(23)17-22)31(50)44-20-30(49)45-26(32(51)48-29)7-3-15-42-35(38)39/h1-2,5-6,9-14,17,26-29H,3-4,7-8,15-16,18-20H2,(H,44,50)(H,45,49)(H,46,53)(H,47,52)(H,48,51)(H4,38,39,42)(H4,40,41,43)/t26-,27-,28-,29+/m0/s1
InChIKey
SFTBJHAHRQGYCA-XFTNXAEASA-N
Compound name
2-[3-[(2S,5R,8S,11S)-8-[3-(diaminomethylideneamino)propyl]-5-[(4-fluorophenyl)methyl]-11-(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

6
Patents

731.36676 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 732.37404 274.1
[M+Na]+ 754.35598 277.4
[M-H]- 730.35948 262.8
[M+NH4]+ 749.40058 272.2
[M+K]+ 770.32992 263.4
[M+H-H2O]+ 714.36402 244.5
[M+HCOO]- 776.36496 272.9
[M+CH3COO]- 790.38061 275.7
[M+Na-2H]- 752.34143 289.2
[M]+ 731.36621 294.0
[M]- 731.36731 294.0
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