CID 160861

Dtxsid40884326

Structural Information

Molecular Formula
C44H39N3O8S2
SMILES
CCOC1=C(C=C(C=C1)NC2=CC=C(C=C2)C(=C3C=CC(=NC4=CC(=C(C=C4)OCC)S(=O)(=O)O)C=C3)C5=C(N(C6=CC=CC=C65)C)C7=CC=CC=C7)S(=O)(=O)O
InChI
InChI=1S/C44H39N3O8S2/c1-4-54-38-25-23-34(27-40(38)56(48,49)50)45-32-19-15-29(16-20-32)42(43-36-13-9-10-14-37(36)47(3)44(43)31-11-7-6-8-12-31)30-17-21-33(22-18-30)46-35-24-26-39(55-5-2)41(28-35)57(51,52)53/h6-28,45H,4-5H2,1-3H3,(H,48,49,50)(H,51,52,53)
InChIKey
WQZZADXTGVTHME-UHFFFAOYSA-N
Compound name
2-ethoxy-5-[4-[[4-(4-ethoxy-3-sulfophenyl)iminocyclohexa-2,5-dien-1-ylidene]-(1-methyl-2-phenylindol-3-yl)methyl]anilino]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

801.21783 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 802.22511 280.7
[M+Na]+ 824.20705 282.5
[M-H]- 800.21055 295.0
[M+NH4]+ 819.25165 273.9
[M+K]+ 840.18099 277.9
[M+H-H2O]+ 784.21509 268.5
[M+HCOO]- 846.21603 287.0
[M+CH3COO]- 860.23168 281.8
[M+Na-2H]- 822.19250 283.6
[M]+ 801.21728 286.4
[M]- 801.21838 286.4
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.