CID 136274472

Ec 402-590-9

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 246.7
[M+Na]+ 971.94222 259.0
[M-H]- 947.94572 244.0
[M+NH4]+ 966.98682 251.5
[M+K]+ 987.91616 244.8
[M+H-H2O]+ 931.95026 239.4
[M+HCOO]- 993.95120 252.8
[M+CH3COO]- 1007.9669 255.9
[M+Na-2H]- 969.92767 260.9
[M]+ 948.95245 281.5
[M]- 948.95355 281.5
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

No patent data available for this compound.