CID 44153881

Einecs 300-955-6

Structural Information

Molecular Formula
C49H23N3O7
SMILES
C1C2=C(C3=C(C1=O)C4=C(N3)C5=C(C6=NC7=C8C=C9C=CC(=O)C=C9C=C8C=CC7=C46)C(=O)C1=CC=CC=C1C5=O)C(=O)C1=C(C2=O)C(=CC=C1)NC(=O)C1=CC=CC=C1
InChI
InChI=1S/C49H23N3O7/c53-25-15-13-22-19-30-23(17-24(22)18-25)14-16-28-35-38-37-33(54)20-31-36(47(57)29-11-6-12-32(34(29)48(31)58)50-49(59)21-7-2-1-3-8-21)43(37)52-44(38)40-39(42(35)51-41(28)30)45(55)26-9-4-5-10-27(26)46(40)56/h1-19,52H,20H2,(H,50,59)
InChIKey
QNFQEIAGYJJIRK-UHFFFAOYSA-N
Compound name
N-(4,7,14,20,27,37-hexaoxo-17,30-diazaundecacyclo[27.15.0.02,18.03,16.06,15.08,13.019,28.021,26.031,44.032,41.034,39]tetratetraconta-1(44),2(18),3(16),6(15),8(13),9,11,19(28),21,23,25,29,31,33,35,38,40,42-octadecaen-9-yl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

765.1536 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 766.16088 252.4
[M+Na]+ 788.14282 258.5
[M-H]- 764.14632 263.7
[M+NH4]+ 783.18742 253.7
[M+K]+ 804.11676 253.5
[M+H-H2O]+ 748.15086 235.1
[M+HCOO]- 810.15180 257.1
[M+CH3COO]- 824.16745 254.4
[M+Na-2H]- 786.12827 270.8
[M]+ 765.15305 257.3
[M]- 765.15415 257.3
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.