CID 105396

67075-37-0

Structural Information

Molecular Formula
C40H26N2O4
SMILES
C1=CC=C(C=C1)CCN2C(=O)C3=C4C(=CC=C5C4=C(C=C3)C6=C7C5=CC=C8C7=C(C=C6)C(=O)N(C8=O)CCC9=CC=CC=C9)C2=O
InChI
InChI=1S/C40H26N2O4/c43-37-29-15-11-25-27-13-17-31-36-32(40(46)42(39(31)45)22-20-24-9-5-2-6-10-24)18-14-28(34(27)36)26-12-16-30(35(29)33(25)26)38(44)41(37)21-19-23-7-3-1-4-8-23/h1-18H,19-22H2
InChIKey
IIKSFQIOFHBWSO-UHFFFAOYSA-N
Compound name
7,18-bis(2-phenylethyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1158
Patents

598.1893 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.19658 248.8
[M+Na]+ 621.17852 254.1
[M-H]- 597.18202 255.7
[M+NH4]+ 616.22312 252.2
[M+K]+ 637.15246 245.5
[M+H-H2O]+ 581.18656 228.1
[M+HCOO]- 643.18750 253.8
[M+CH3COO]- 657.20315 251.3
[M+Na-2H]- 619.16397 250.8
[M]+ 598.18875 252.1
[M]- 598.18985 252.1
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.