CID 363810

Nsc629024

Structural Information

Molecular Formula
C35H31N3O7
SMILES
CC(=O)OCCOCN1C2=CC=CC=C2C3=C4C(=C5C6=CC=CC=C6N(C5=C31)COCCO)C(=O)N(C4=O)CC7=CC=CC=C7
InChI
InChI=1S/C35H31N3O7/c1-22(40)45-18-17-44-21-38-27-14-8-6-12-25(27)29-31-30(34(41)36(35(31)42)19-23-9-3-2-4-10-23)28-24-11-5-7-13-26(24)37(20-43-16-15-39)32(28)33(29)38/h2-14,39H,15-21H2,1H3
InChIKey
OMBYOCCRRFARAZ-UHFFFAOYSA-N
Compound name
2-[[13-benzyl-23-(2-hydroxyethoxymethyl)-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl]methoxy]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

605.2162 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 606.22348 244.4
[M+Na]+ 628.20542 252.7
[M-H]- 604.20892 252.9
[M+NH4]+ 623.25002 251.8
[M+K]+ 644.17936 247.2
[M+H-H2O]+ 588.21346 234.9
[M+HCOO]- 650.21440 258.6
[M+CH3COO]- 664.23005 250.7
[M+Na-2H]- 626.19087 240.7
[M]+ 605.21565 257.9
[M]- 605.21675 257.9
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.