CID 44151182

Einecs 280-588-5

Structural Information

Molecular Formula
C45H29N2O5
SMILES
C1C(=O)C2C3C=CC=CC3C(=O)C4=CC=C5C6=CC=C7C(=CC8C=CC9=C(C8C7=O)NC3=C7C=C8C=CC=CC8=CC7C(=O)C=C93)C6[N+](=O)C1=C5C24
InChI
InChI=1S/C45H28N2O5/c48-35-18-32-25-10-9-22-17-33-28(45(51)37(22)42(25)46-41(32)31-16-21-6-2-1-5-20(21)15-30(31)35)13-12-26-24-11-14-29-40-38(24)34(47(52)43(26)33)19-36(49)39(40)23-7-3-4-8-27(23)44(29)50/h1-18,22-23,27,30,37,39-40,43H,19H2/p+1
InChIKey
HNCYCMGYLQXYFB-UHFFFAOYSA-O
Compound name
31-oxo-9-aza-31-azoniadodecacyclo[33.10.2.02,30.05,29.07,27.08,24.010,23.011,20.013,18.032,46.036,41.043,47]heptatetraconta-1(45),2,4,8(24),10,12,14,16,18,22,25,28,32(46),37,39,43-hexadecaene-6,21,34,42-tetrone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

677.20764 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 678.21492 237.8
[M+Na]+ 700.19686 238.5
[M-H]- 676.20036 241.8
[M+NH4]+ 695.24146 240.9
[M+K]+ 716.17080 225.8
[M+H-H2O]+ 660.20490 217.8
[M+HCOO]- 722.20584 230.8
[M+CH3COO]- 736.22149 236.6
[M+Na-2H]- 698.18231 237.5
[M]+ 677.20709 232.6
[M]- 677.20819 232.6
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.