CID 92206

Acid violet 17

Structural Information

Molecular Formula
C41H46N3O6S2
SMILES
CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC3=CC(=CC=C3)S(=O)(=O)O)C=C2)C4=CC=C(C=C4)N(CC)CC5=CC(=CC=C5)S(=O)(=O)O
InChI
InChI=1S/C41H45N3O6S2/c1-5-42(6-2)36-21-15-33(16-22-36)41(34-17-23-37(24-18-34)43(7-3)29-31-11-9-13-39(27-31)51(45,46)47)35-19-25-38(26-20-35)44(8-4)30-32-12-10-14-40(28-32)52(48,49)50/h9-28H,5-8,29-30H2,1-4H3,(H-,45,46,47,48,49,50)/p+1
InChIKey
BTWMAWYAYFSBNC-UHFFFAOYSA-O
Compound name
[4-[[4-(diethylamino)phenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-sulfophenyl)methyl]azanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

19
References

3588
Patents

740.2828 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 741.29008 272.1
[M+Na]+ 763.27202 268.4
[M-H]- 739.27552 284.0
[M+NH4]+ 758.31662 266.2
[M+K]+ 779.24596 258.3
[M+H-H2O]+ 723.28006 260.8
[M+HCOO]- 785.28100 277.6
[M+CH3COO]- 799.29665 280.7
[M+Na-2H]- 761.25747 275.0
[M]+ 740.28225 273.1
[M]- 740.28335 273.1
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