CID 393208

Nsc694696

Structural Information

Molecular Formula
C35H32N2O2
SMILES
CC1(CC23CC(C4=C2C(=CC=C4)OCC5=NC6=C(C=C5)C=CC7=C6N=C(COC8=CC=CC1=C38)C=C7)(C)C)C
InChI
InChI=1S/C35H32N2O2/c1-33(2)19-35-20-34(3,4)26-8-6-10-28(30(26)35)39-18-24-16-14-22-12-11-21-13-15-23(36-31(21)32(22)37-24)17-38-27-9-5-7-25(33)29(27)35/h5-16H,17-20H2,1-4H3
InChIKey
YHKRKSBKIASCIZ-UHFFFAOYSA-N
Compound name
9,9,13,13-tetramethyl-3,19-dioxa-30,33-diazaoctacyclo[19.8.4.14,8.111,14.024,32.027,31.011,35.018,34]pentatriaconta-1(30),4,6,8(35),14(34),15,17,21(33),22,24(32),25,27(31),28-tridecaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

512.2464 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.25368 214.3
[M+Na]+ 535.23562 222.6
[M-H]- 511.23912 217.4
[M+NH4]+ 530.28022 228.5
[M+K]+ 551.20956 217.4
[M+H-H2O]+ 495.24366 201.1
[M+HCOO]- 557.24460 218.0
[M+CH3COO]- 571.26025 219.7
[M+Na-2H]- 533.22107 215.3
[M]+ 512.24585 218.2
[M]- 512.24695 218.2
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.