CID 49775889

Structural Information

Molecular Formula
C33H33N3O2S
SMILES
CC1=CC=CC=C1/C=C/2\CN(C[C@@]3(C2=O)[C@H]([C@@H]4CSCN4[C@]35C6=CC=CC=C6NC5=O)C7=CC=CC=C7C)C
InChI
InChI=1S/C33H33N3O2S/c1-21-10-4-6-12-23(21)16-24-17-35(3)19-32(30(24)37)29(25-13-7-5-11-22(25)2)28-18-39-20-36(28)33(32)26-14-8-9-15-27(26)34-31(33)38/h4-16,28-29H,17-20H2,1-3H3,(H,34,38)/b24-16+/t28-,29-,32-,33-/m0/s1
InChIKey
HMNLBOZLADVFBG-VWPCNUJDSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

535.2294 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.23668 233.7
[M+Na]+ 558.21862 242.5
[M-H]- 534.22212 244.6
[M+NH4]+ 553.26322 247.0
[M+K]+ 574.19256 232.9
[M+H-H2O]+ 518.22666 224.6
[M+HCOO]- 580.22760 238.8
[M+CH3COO]- 594.24325 239.8
[M+Na-2H]- 556.20407 223.8
[M]+ 535.22885 231.0
[M]- 535.22995 231.0
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.