CID 57693993

Hc orange no. 6

Structural Information

Molecular Formula
C38H48N4O4S2
SMILES
C1=CC=[N+](C(=C1)/C=C/C2=CC=C(C=C2)N(CCO)CCO)CCSSCC[N+]3=CC=CC=C3/C=C/C4=CC=C(C=C4)N(CCO)CCO
InChI
InChI=1S/C38H48N4O4S2/c43-27-21-41(22-28-44)37-15-9-33(10-16-37)7-13-35-5-1-3-19-39(35)25-31-47-48-32-26-40-20-4-2-6-36(40)14-8-34-11-17-38(18-12-34)42(23-29-45)24-30-46/h1-20,43-46H,21-32H2/q+2
InChIKey
CAZMARGWKYFYNG-UHFFFAOYSA-N
Compound name
2-[4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

688.3117 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 689.31898 257.6
[M+Na]+ 711.30092 253.9
[M-H]- 687.30442 261.2
[M+NH4]+ 706.34552 250.8
[M+K]+ 727.27486 232.5
[M+H-H2O]+ 671.30896 248.9
[M+HCOO]- 733.30990 260.7
[M+CH3COO]- 747.32555 257.6
[M+Na-2H]- 709.28637 259.5
[M]+ 688.31115 258.2
[M]- 688.31225 258.2
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