CID 407335

Lissamine green

Structural Information

Molecular Formula
C37H36ClN2O6S2
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=C5Cl
InChI
InChI=1S/C37H35ClN2O6S2/c1-3-39(25-27-9-7-11-33(23-27)47(41,42)43)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)38)30-17-21-32(22-18-30)40(4-2)26-28-10-8-12-34(24-28)48(44,45)46/h5-24H,3-4,25-26H2,1-2H3,(H-,41,42,43,44,45,46)/p+1
InChIKey
KZMRYBLIGYQPPP-UHFFFAOYSA-O
Compound name
[4-[(2-chlorophenyl)-[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
4
Annotation Hits

0
References

3923
Patents

703.17035 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 704.17763 251.3
[M+Na]+ 726.15957 265.4
[M+NH4]+ 721.20417 256.1
[M+K]+ 742.13351 255.5
[M-H]- 702.16307 260.7
[M+Na-2H]- 724.14502 264.0
[M]+ 703.16980 257.5
[M]- 703.17090 257.5
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