CID 6454723

6378-89-8

Structural Information

Molecular Formula
C41H40N5O6S2
SMILES
CCN(CC)C1=C(C=C(C=C1)NC2=CC3=[N+](C4=C(C=CC(=C4)N(CC)CC5=CC(=CC=C5)S(=O)(=O)O)N=C3C6=CC=CC=C62)C7=CC=CC=C7)S(=O)(=O)O
InChI
InChI=1S/C41H39N5O6S2/c1-4-44(5-2)37-22-19-29(24-40(37)54(50,51)52)42-36-26-39-41(34-18-11-10-17-33(34)36)43-35-21-20-31(25-38(35)46(39)30-14-8-7-9-15-30)45(6-3)27-28-13-12-16-32(23-28)53(47,48)49/h7-26H,4-6,27H2,1-3H3,(H2,47,48,49,50,51,52)/p+1
InChIKey
KWFXRXSEVNGNSF-UHFFFAOYSA-O
Compound name
2-(diethylamino)-5-[[9-[ethyl-[(3-sulfophenyl)methyl]amino]-7-phenylbenzo[a]phenazin-7-ium-5-yl]amino]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

762.242 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 763.24928 266.3
[M+Na]+ 785.23122 267.0
[M-H]- 761.23472 275.1
[M+NH4]+ 780.27582 259.7
[M+K]+ 801.20516 257.3
[M+H-H2O]+ 745.23926 254.9
[M+HCOO]- 807.24020 269.4
[M+CH3COO]- 821.25585 284.8
[M+Na-2H]- 783.21667 279.5
[M]+ 762.24145 271.4
[M]- 762.24255 271.4
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.