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 259.4
[M+Na]+ 700.19686 279.6
[M+NH4]+ 695.24146 269.6
[M+K]+ 716.17080 268.6
[M-H]- 676.20036 267.7
[M+Na-2H]- 698.18231 257.2
[M]+ 677.20709 265.5
[M]- 677.20819 265.5
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.