CID 169985

37921-74-7

Structural Information

Molecular Formula
C45H51N3O6S
SMILES
CCCCCCCCCCCCCCCCS(=O)(=O)NC1=CC=CC2=C1NC=C2C3(C4=CC=CC5=C4C(=CC=C5)C(=O)O3)C6=CNC7=C6C=CC=C7C(=O)O
InChI
InChI=1S/C45H51N3O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-28-55(52,53)48-39-27-19-23-33-38(30-47-42(33)39)45(37-29-46-41-32(37)22-18-25-35(41)43(49)50)36-26-17-21-31-20-16-24-34(40(31)36)44(51)54-45/h16-27,29-30,46-48H,2-15,28H2,1H3,(H,49,50)
InChIKey
CDSNHGGKFVLHSW-UHFFFAOYSA-N
Compound name
3-[2-[7-(hexadecylsulfonylamino)-1H-indol-3-yl]-4-oxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl]-1H-indole-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

761.34985 Da
Monoisotopic Mass

12.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 762.35713 283.5
[M+Na]+ 784.33907 294.7
[M+NH4]+ 779.38367 287.7
[M+K]+ 800.31301 285.3
[M-H]- 760.34257 288.2
[M+Na-2H]- 782.32452 286.1
[M]+ 761.34930 287.0
[M]- 761.35040 287.0
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

patents stripe