CID 6441253

Brn 4830097

Structural Information

Molecular Formula
C32H44Cl2N2O3
SMILES
C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC(=O)N4)C)OC(=O)/C=C/C5=CC(=CC=C5)N(CCCl)CCCl
InChI
InChI=1S/C32H44Cl2N2O3/c1-31-14-12-25(39-30(38)11-6-22-4-3-5-24(20-22)36(18-16-33)19-17-34)21-23(31)7-8-26-27(31)13-15-32(2)28(26)9-10-29(37)35-32/h3-6,11,20,23,25-28H,7-10,12-19,21H2,1-2H3,(H,35,37)/b11-6+/t23-,25-,26+,27-,28-,31-,32-/m0/s1
InChIKey
MJJQETZDTOSLSA-XMILLTGRSA-N
Compound name
[(4aS,4bR,6aS,8S,10aS,10bS,12aS)-10a,12a-dimethyl-2-oxo-3,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-tetradecahydro-1H-naphtho[2,1-f]quinolin-8-yl] (E)-3-[3-[bis(2-chloroethyl)amino]phenyl]prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

574.2729 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.28018 236.9
[M+Na]+ 597.26212 246.4
[M+NH4]+ 592.30672 246.6
[M+K]+ 613.23606 232.8
[M-H]- 573.26562 240.7
[M+Na-2H]- 595.24757 239.1
[M]+ 574.27235 240.0
[M]- 574.27345 240.0
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.