CID 44148523

93963-01-0

Structural Information

Molecular Formula
C42H34N2O3S
SMILES
CC(C)C1=C2C3=C(C=CC4=C3C(=C1)C5=CC=CC=C5C4)C6=C(N2)C7=C(CC8=C(C7)C=CC=C8NC(=O)C9=CC(=CC=C9)S(=O)(=O)C)C=C6
InChI
InChI=1S/C42H34N2O3S/c1-23(2)33-22-36-30-12-5-4-8-24(30)18-27-15-16-31-32-17-14-26-20-34-25(21-35(26)40(32)44-41(33)39(31)38(27)36)9-7-13-37(34)43-42(45)28-10-6-11-29(19-28)48(3,46)47/h4-17,19,22-23,44H,18,20-21H2,1-3H3,(H,43,45)
InChIKey
QODIXSFSNCDJTA-UHFFFAOYSA-N
Compound name
3-methylsulfonyl-N-(18-propan-2-yl-16-azaoctacyclo[18.10.2.02,15.05,14.07,12.017,31.021,26.028,32]dotriaconta-1(31),2(15),3,5(14),7(12),8,10,17,19,21,23,25,28(32),29-tetradecaen-8-yl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

646.229 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.236276 241.5
[M+Na]+ 669.218218 243.0
[M-H]- 645.221724 245.5
[M+NH4]+ 664.262823 244.7
[M+K]+ 685.192158 236.4
[M+H-H2O]+ 629.226260 226.4
[M+HCOO]- 691.227201 238.4
[M+CH3COO]- 705.242851 242.4
[M+Na-2H]- 667.203666 246.7
[M]+ 646.22845142 242.0
[M]- 646.22954858 242.0
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.