CID 452335

131959-74-5

Structural Information

Molecular Formula
C33H48Cl2N2O3
SMILES
C[C@]12CCC(=O)NC[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4OC(=O)CCCC5=CC=C(C=C5)N(CCCl)CCCl)C
InChI
InChI=1S/C33H48Cl2N2O3/c1-32-17-15-30(38)36-22-24(32)8-11-26-27-12-13-29(33(27,2)16-14-28(26)32)40-31(39)5-3-4-23-6-9-25(10-7-23)37(20-18-34)21-19-35/h6-7,9-10,24,26-29H,3-5,8,11-22H2,1-2H3,(H,36,38)/t24-,26-,27-,28-,29-,32-,33-/m0/s1
InChIKey
HYLPWZVQLIFGBY-GFYOBVKKSA-N
Compound name
[(1S,2R,8R,11R,12S,15S,16S)-2,16-dimethyl-5-oxo-6-azatetracyclo[9.7.0.02,8.012,16]octadecan-15-yl] 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

590.3042 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.31148 243.5
[M+Na]+ 613.29342 245.5
[M-H]- 589.29692 247.6
[M+NH4]+ 608.33802 254.0
[M+K]+ 629.26736 239.6
[M+H-H2O]+ 573.30146 233.8
[M+HCOO]- 635.30240 239.9
[M+CH3COO]- 649.31805 245.8
[M+Na-2H]- 611.27887 236.2
[M]+ 590.30365 239.0
[M]- 590.30475 239.0
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.