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
1
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 272.0
[M+Na]+ 1335.1959 281.3
[M+NH4]+ 1330.2405 279.6
[M+K]+ 1351.1699 281.6
[M-H]- 1311.1994 276.5
[M+Na-2H]- 1333.1814 300.9
[M]+ 1312.2062 278.4
[M]- 1312.2072 278.4
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.