CID 56841954

57971-98-9

Structural Information

Molecular Formula
C40H38N6O8
SMILES
CCOC1=C(C=C2C(=C1)N=C3C(C4C(=NC5=CC(=C(C=C5O4)NC(=O)C6=CC=CC=C6)OCC)C(C3O2)NC(=O)C)NC(=O)C)NC(=O)C7=CC=CC=C7
InChI
InChI=1S/C40H38N6O8/c1-5-51-29-17-27-31(19-25(29)45-39(49)23-13-9-7-10-14-23)53-37-34(42-22(4)48)36-38(33(35(37)43-27)41-21(3)47)54-32-20-26(30(52-6-2)18-28(32)44-36)46-40(50)24-15-11-8-12-16-24/h7-20,33-34,37-38H,5-6H2,1-4H3,(H,41,47)(H,42,48)(H,45,49)(H,46,50)
InChIKey
SPJYXNHHZOGJIX-UHFFFAOYSA-N
Compound name
N-(6,13-diacetamido-3-benzamido-2,9-diethoxy-5a,6,12a,13-tetrahydro-[1,4]benzoxazino[2,3-b]phenoxazin-10-yl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

730.2751 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.28238 260.5
[M+Na]+ 753.26432 264.9
[M-H]- 729.26782 257.7
[M+NH4]+ 748.30892 263.1
[M+K]+ 769.23826 257.9
[M+H-H2O]+ 713.27236 245.9
[M+HCOO]- 775.27330 264.3
[M+CH3COO]- 789.28895 267.5
[M+Na-2H]- 751.24977 284.2
[M]+ 730.27455 294.0
[M]- 730.27565 294.0
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.