CID 17560

Alphazurine

Structural Information

Molecular Formula
C37H37N2O9S3
SMILES
CCN(CC1=CC(=CC=C1)S(=O)(=O)O)C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)O)C=C3)C5=CC=CC=C5S(=O)(=O)O
InChI
InChI=1S/C37H36N2O9S3/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48)/p+1
InChIKey
CTRXDTYTAAKVSM-UHFFFAOYSA-O
Compound name
ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-[(3-sulfophenyl)methyl]azanium
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

266
References

64787
Patents

749.16614 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 750.17342 244.5
[M+Na]+ 772.15536 254.1
[M+NH4]+ 767.19996 246.5
[M+K]+ 788.12930 247.4
[M-H]- 748.15886 250.7
[M+Na-2H]- 770.14081 256.2
[M]+ 749.16559 248.9
[M]- 749.16669 248.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe