CID 57654155

1,5-naphthalenedisulfonic acid, 3,3'-(1,3-propanediylbis(imino(6-fluoro-1,3,5-triazine-4,2-diyl)imino(2-(acetylamino)-4,1-phenylene)-2,1-diazenediyl))bis-, sodium salt (1:?)

Structural Information

Molecular Formula
C45H38F2N16O14S4
SMILES
CC(=O)NC1=C(C=CC(=C1)NC2=NC(=NC(=N2)NCCCNC3=NC(=NC(=N3)F)NC4=CC(=C(C=C4)N=NC5=CC6=C(C=CC=C6S(=O)(=O)O)C(=C5)S(=O)(=O)O)NC(=O)C)F)N=NC7=CC8=C(C=CC=C8S(=O)(=O)O)C(=C7)S(=O)(=O)O
InChI
InChI=1S/C45H38F2N16O14S4/c1-22(64)50-34-18-24(10-12-32(34)62-60-26-16-30-28(38(20-26)80(72,73)74)6-3-8-36(30)78(66,67)68)52-44-56-40(46)54-42(58-44)48-14-5-15-49-43-55-41(47)57-45(59-43)53-25-11-13-33(35(19-25)51-23(2)65)63-61-27-17-31-29(39(21-27)81(75,76)77)7-4-9-37(31)79(69,70)71/h3-4,6-13,16-21H,5,14-15H2,1-2H3,(H,50,64)(H,51,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H2,48,52,54,56,58)(H2,49,53,55,57,59)
InChIKey
ZHGFCKYUOKBXJQ-UHFFFAOYSA-N
Compound name
3-[[2-acetamido-4-[[4-[3-[[4-[3-acetamido-4-[(4,8-disulfonaphthalen-2-yl)diazenyl]anilino]-6-fluoro-1,3,5-triazin-2-yl]amino]propylamino]-6-fluoro-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,5-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

1192.1604 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1193.1677 254.4
[M+Na]+ 1215.1496 264.9
[M+NH4]+ 1210.1942 263.0
[M+K]+ 1231.1236 263.1
[M-H]- 1191.1531 259.2
[M+Na-2H]- 1213.1351 283.9
[M]+ 1192.1599 261.6
[M]- 1192.1609 261.6
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