CID 135730202

Einecs 282-902-6

Structural Information

Molecular Formula
C40H30Cl4N14O20S6
SMILES
C1=CC(=C(C=C1S(=O)(=O)O)S(=O)(=O)O)NC2=NC(=NC(=N2)NCCNC3=C(C4=C(C=C3)NC5=C(C6=C(C(=C5O4)Cl)N=C7C=CC(=NCCNC8=NC(=NC(=N8)Cl)NC9=C(C=C(C=C9)S(=O)(=O)O)S(=O)(=O)O)C(=C7O6)S(=O)(=O)O)Cl)S(=O)(=O)O)Cl
InChI
InChI=1S/C40H30Cl4N14O20S6/c41-25-28-32(78-30-20(50-28)6-8-22(34(30)84(74,75)76)46-10-12-48-38-54-36(44)56-40(58-38)52-18-4-2-16(80(62,63)64)14-24(18)82(68,69)70)26(42)27-31(25)77-29-19(49-27)5-7-21(33(29)83(71,72)73)45-9-11-47-37-53-35(43)55-39(57-37)51-17-3-1-15(79(59,60)61)13-23(17)81(65,66)67/h1-8,13-14,45,49H,9-12H2,(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H2,47,51,53,55,57)(H2,48,52,54,56,58)
InChIKey
SNBKZRLIISDZQB-UHFFFAOYSA-N
Compound name
6,13-dichloro-10-[2-[[4-chloro-6-(2,4-disulfoanilino)-1,3,5-triazin-2-yl]amino]ethylamino]-3-[2-[[4-chloro-6-(2,4-disulfoanilino)-1,3,5-triazin-2-yl]amino]ethylimino]-7H-[1,4]benzoxazino[2,3-b]phenoxazine-4,11-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

1357.8839 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1358.8912 263.6
[M+Na]+ 1380.8731 276.8
[M-H]- 1356.8766 263.6
[M+NH4]+ 1375.9177 268.9
[M+K]+ 1396.8471 262.0
[M+H-H2O]+ 1340.8812 259.0
[M+HCOO]- 1402.8821 269.7
[M+CH3COO]- 1416.8978 271.7
[M+Na-2H]- 1378.8586 278.3
[M]+ 1357.8834 296.1
[M]- 1357.8844 296.1
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