CID 136252447

1,5-naphthalenedisulfonic acid, 2-(2-(8-((4-chloro-6-((8-hydroxy-4,6-disulfo-7-(2-(4-((2-(sulfooxy)ethyl)sulfonyl)phenyl)diazenyl)-1-naphthalenyl)amino)-1,3,5-triazin-2-yl)amino)-1-hydroxy-3,6-disulfo-2-naphthalenyl)diazenyl)-, potassium sodium salt (1:?:?)

Structural Information

Molecular Formula
C41H30ClN9O26S8
SMILES
C1=CC2=C(C=CC(=C2S(=O)(=O)O)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)NC5=NC(=NC(=N5)NC6=C7C(=C(C=C6)S(=O)(=O)O)C=C(C(=C7O)N=NC8=CC=C(C=C8)S(=O)(=O)CCOS(=O)(=O)O)S(=O)(=O)O)Cl)O)C(=C1)S(=O)(=O)O
InChI
InChI=1S/C41H30ClN9O26S8/c42-39-45-40(43-25-10-11-29(81(62,63)64)24-17-31(83(68,69)70)35(37(53)33(24)25)50-48-19-4-6-20(7-5-19)78(54,55)13-12-77-85(74,75)76)47-41(46-39)44-27-16-21(79(56,57)58)14-18-15-30(82(65,66)67)34(36(52)32(18)27)51-49-26-9-8-22-23(38(26)84(71,72)73)2-1-3-28(22)80(59,60)61/h1-11,14-17,52-53H,12-13H2,(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H2,43,44,45,46,47)
InChIKey
XYNPZGPBPWJVMN-UHFFFAOYSA-N
Compound name
4-[[4-chloro-6-[[7-[(1,5-disulfonaphthalen-2-yl)diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-1,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1354.8756 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1355.8829 286.9
[M+Na]+ 1377.8648 301.4
[M-H]- 1353.8683 293.0
[M+NH4]+ 1372.9094 293.9
[M+K]+ 1393.8388 286.8
[M+H-H2O]+ 1337.8729 281.7
[M+HCOO]- 1399.8738 294.2
[M+CH3COO]- 1413.8895 295.5
[M+Na-2H]- 1375.8503 304.3
[M]+ 1354.8751 319.8
[M]- 1354.8761 319.8
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

No patent data available for this compound.