CID 136274472

109125-56-6

Structural Information

Molecular Formula
C30H22Cl2FN9O14S4
SMILES
C1=CC(=C(C=C1S(=O)(=O)O)NC2=NC(=NC(=N2)NCCCN=C3C=CC4=NC5=C(C(=C6C(=C5Cl)OC7=C(N6)C=CC(=C7S(=O)(=O)O)N)Cl)OC4=C3S(=O)(=O)O)F)S(=O)(=O)O
InChI
InChI=1S/C30H22Cl2FN9O14S4/c31-18-21-25(19(32)20-24(18)55-22-13(37-20)4-3-12(34)26(22)59(49,50)51)56-23-14(38-21)5-6-15(27(23)60(52,53)54)35-8-1-9-36-29-40-28(33)41-30(42-29)39-16-10-11(57(43,44)45)2-7-17(16)58(46,47)48/h2-7,10,37H,1,8-9,34H2,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H2,36,39,40,41,42)
InChIKey
OXUORDDKJVTTLK-UHFFFAOYSA-N
Compound name
10-amino-6,13-dichloro-3-[3-[[4-(2,5-disulfoanilino)-6-fluoro-1,3,5-triazin-2-yl]amino]propylimino]-7H-[1,4]benzoxazino[2,3-b]phenoxazine-4,11-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

948.953 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 949.96028 212.8
[M+Na]+ 971.94222 221.3
[M+NH4]+ 966.98682 218.3
[M+K]+ 987.91616 224.2
[M-H]- 947.94572 213.7
[M+Na-2H]- 969.92767 239.7
[M]+ 948.95245 216.3
[M]- 948.95355 216.3
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.