CID 81015

Sirius supra blue fgl-cf stain

Structural Information

Molecular Formula
C30H18Cl2N4O8S2
SMILES
C1=CC=C(C=C1)NC2=C(C=C3C(=C2)OC4=C(C5=C(C(=C4N3)Cl)OC6=CC(=NC7=CC=CC=C7)C(=CC6=N5)S(=O)(=O)O)Cl)S(=O)(=O)O
InChI
InChI=1S/C30H18Cl2N4O8S2/c31-25-28-30(44-22-12-20(34-16-9-5-2-6-10-16)24(46(40,41)42)14-18(22)36-28)26(32)27-29(25)43-21-11-19(33-15-7-3-1-4-8-15)23(45(37,38)39)13-17(21)35-27/h1-14,33,35H,(H,37,38,39)(H,40,41,42)
InChIKey
UTJRJMAJHDKFNR-UHFFFAOYSA-N
Compound name
10-anilino-6,13-dichloro-3-phenylimino-7H-[1,4]benzoxazino[2,3-b]phenoxazine-2,9-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

5
Patents

695.9943 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.00158 249.7
[M+Na]+ 718.98352 266.4
[M+NH4]+ 714.02812 254.3
[M+K]+ 734.95746 255.7
[M-H]- 694.98702 257.4
[M+Na-2H]- 716.96897 256.1
[M]+ 695.99375 255.9
[M]- 695.99485 255.9
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