CID 175442

Einecs 277-357-6

Structural Information

Molecular Formula
C35H14Cl2N2O5
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C4=C(C=C3)C5=C6C(=C7C(=C5N4)C(=O)C8=CC=CC=C8C7=O)NC9=C(C6=O)C=C(C=C9Cl)Cl
InChI
InChI=1S/C35H14Cl2N2O5/c36-13-11-20-27(21(37)12-13)38-30-24(35(20)44)22-18-9-10-19-23(32(41)15-6-2-1-5-14(15)31(19)40)28(18)39-29(22)25-26(30)34(43)17-8-4-3-7-16(17)33(25)42/h1-12,39H,(H,38,44)
InChIKey
LHIDYMXUHZHLSG-UHFFFAOYSA-N
Compound name
15,17-dichloro-13,37-diazanonacyclo[20.15.0.02,11.04,9.012,21.014,19.023,36.026,35.028,33]heptatriaconta-1,4,6,8,11,14(19),15,17,21,23(36),24,26(35),28,30,32-pentadecaene-3,10,20,27,34-pentone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

612.02795 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.03523 238.0
[M+Na]+ 635.01717 254.7
[M-H]- 611.02067 245.6
[M+NH4]+ 630.06177 246.4
[M+K]+ 650.99111 245.8
[M+H-H2O]+ 595.02521 224.6
[M+HCOO]- 657.02615 241.1
[M+CH3COO]- 671.04180 244.8
[M+Na-2H]- 633.00262 242.3
[M]+ 612.02740 250.6
[M]- 612.02850 250.6
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.