CID 363808

Nsc629022

Structural Information

Molecular Formula
C37H33N3O8
SMILES
CC(=O)OCCOCN1C2=CC=CC=C2C3=C4C(=C5C6=CC=CC=C6N(C5=C31)COCCOC(=O)C)C(=O)N(C4=O)CC7=CC=CC=C7
InChI
InChI=1S/C37H33N3O8/c1-23(41)47-18-16-45-21-39-28-14-8-6-12-26(28)30-32-33(37(44)38(36(32)43)20-25-10-4-3-5-11-25)31-27-13-7-9-15-29(27)40(35(31)34(30)39)22-46-17-19-48-24(2)42/h3-15H,16-22H2,1-2H3
InChIKey
KHBRSEBZJQSXEZ-UHFFFAOYSA-N
Compound name
2-[[23-(2-acetyloxyethoxymethyl)-13-benzyl-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

647.22675 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 648.23403 254.6
[M+Na]+ 670.21597 261.6
[M-H]- 646.21947 264.0
[M+NH4]+ 665.26057 260.5
[M+K]+ 686.18991 257.5
[M+H-H2O]+ 630.22401 244.8
[M+HCOO]- 692.22495 268.5
[M+CH3COO]- 706.24060 260.2
[M+Na-2H]- 668.20142 249.6
[M]+ 647.22620 270.0
[M]- 647.22730 270.0
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.