CID 3070440

2-chloro-11-(4-(2-mandeloyloxyethyl)piperazino)-10,11-dihydrodibenzo(b,f)thiepin bis(maleate)

Structural Information

Molecular Formula
C28H29ClN2O3S
SMILES
C1CN(CCN1CCOC(=O)C(C2=CC=CC=C2)O)C3CC4=CC=CC=C4SC5=C3C=C(C=C5)Cl
InChI
InChI=1S/C28H29ClN2O3S/c29-22-10-11-26-23(19-22)24(18-21-8-4-5-9-25(21)35-26)31-14-12-30(13-15-31)16-17-34-28(33)27(32)20-6-2-1-3-7-20/h1-11,19,24,27,32H,12-18H2
InChIKey
DSGMUBCMUORZRU-UHFFFAOYSA-N
Compound name
2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethyl 2-hydroxy-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

508.15875 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.16603 218.8
[M+Na]+ 531.14797 231.1
[M+NH4]+ 526.19257 225.8
[M+K]+ 547.12191 221.4
[M-H]- 507.15147 224.1
[M+Na-2H]- 529.13342 224.7
[M]+ 508.15820 222.9
[M]- 508.15930 222.9
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.