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

3
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 318.2
[M+Na]+ 1215.1496 330.8
[M-H]- 1191.1531 318.6
[M+NH4]+ 1210.1942 323.3
[M+K]+ 1231.1236 314.2
[M+H-H2O]+ 1175.1577 302.1
[M+HCOO]- 1237.1586 322.6
[M+CH3COO]- 1251.1743 323.6
[M+Na-2H]- 1213.1351 338.1
[M]+ 1192.1599 362.8
[M]- 1192.1609 362.8
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