CID 494384

Nsc620480

Structural Information

Molecular Formula
C31H42Cl2N2O4
SMILES
CC12CCC3C(C1CCC2OC(=O)COC4=CC=C(C=C4)N(CCCl)CCCl)CCC5=CC(=O)NCCC35C
InChI
InChI=1S/C31H42Cl2N2O4/c1-30-13-16-34-28(36)19-21(30)3-8-24-25-9-10-27(31(25,2)12-11-26(24)30)39-29(37)20-38-23-6-4-22(5-7-23)35(17-14-32)18-15-33/h4-7,19,24-27H,3,8-18,20H2,1-2H3,(H,34,36)
InChIKey
DXVAGWWNINMAJN-UHFFFAOYSA-N
Compound name
(10a,12a-dimethyl-7-oxo-2,3,3a,3b,4,5,8,9,10,10b,11,12-dodecahydro-1H-indeno[4,5-i][3]benzazepin-1-yl) 2-[4-[bis(2-chloroethyl)amino]phenoxy]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

576.25214 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.25942 236.6
[M+Na]+ 599.24136 240.2
[M-H]- 575.24486 241.7
[M+NH4]+ 594.28596 247.8
[M+K]+ 615.21530 235.6
[M+H-H2O]+ 559.24940 227.4
[M+HCOO]- 621.25034 235.3
[M+CH3COO]- 635.26599 240.2
[M+Na-2H]- 597.22681 231.7
[M]+ 576.25159 234.4
[M]- 576.25269 234.4
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.