CID 90470029

2-anthracenesulfonic acid, 4,4'-(1,2-ethanediylbis(imino(6-fluoro-1,3,5-triazine-4,2-diyl)imino(2,4,6-trimethyl-5-sulfo-3,1-phenylene)imino))bis(1-amino-9,10-dihydro-9,10-dioxo-, sodium salt (1:?)

Structural Information

Molecular Formula
C54H46F2N14O16S4
SMILES
CC1=C(C(=C(C(=C1NC2=NC(=NC(=N2)NCCNC3=NC(=NC(=N3)F)NC4=C(C(=C(C(=C4C)NC5=CC(=C(C6=C5C(=O)C7=CC=CC=C7C6=O)N)S(=O)(=O)O)C)S(=O)(=O)O)C)F)C)S(=O)(=O)O)C)NC8=CC(=C(C9=C8C(=O)C1=CC=CC=C1C9=O)N)S(=O)(=O)O
InChI
InChI=1S/C54H46F2N14O16S4/c1-19-39(61-29-17-31(87(75,76)77)37(57)35-33(29)43(71)25-11-7-9-13-27(25)45(35)73)21(3)47(89(81,82)83)23(5)41(19)63-53-67-49(55)65-51(69-53)59-15-16-60-52-66-50(56)68-54(70-52)64-42-20(2)40(22(4)48(24(42)6)90(84,85)86)62-30-18-32(88(78,79)80)38(58)36-34(30)44(72)26-12-8-10-14-28(26)46(36)74/h7-14,17-18,61-62H,15-16,57-58H2,1-6H3,(H,75,76,77)(H,78,79,80)(H,81,82,83)(H,84,85,86)(H2,59,63,65,67,69)(H2,60,64,66,68,70)
InChIKey
QPORPXSABCVHEH-UHFFFAOYSA-N
Compound name
1-amino-4-[3-[[4-[2-[[4-[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2,4,6-trimethyl-5-sulfoanilino]-6-fluoro-1,3,5-triazin-2-yl]amino]ethylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1312.2067 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1313.2140 338.2
[M+Na]+ 1335.1959 353.3
[M-H]- 1311.1994 339.6
[M+NH4]+ 1330.2405 344.1
[M+K]+ 1351.1699 335.0
[M+H-H2O]+ 1295.2040 326.6
[M+HCOO]- 1357.2049 343.1
[M+CH3COO]- 1371.2206 343.7
[M+Na-2H]- 1333.1814 357.7
[M]+ 1312.2062 379.1
[M]- 1312.2072 379.1
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

No patent data available for this compound.