CID 136352518

Dtxsid501385676

Structural Information

Molecular Formula
C43H31N9O25S7
SMILES
COC1=CC(=C(C=C1)N=NC2=C(C=C3C(=C2O)C=CC(=C3S(=O)(=O)O)N=NC4=C(C=C5C=C(C(=C(C5=C4N)O)N=NC6=CC7=CC(=C(C(=C7C=C6)O)N=NC8=CC=CC=C8S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C43H31N9O25S7/c1-77-21-7-10-26(29(16-21)79(59,60)61)47-52-38-33(83(71,72)73)17-24-23(41(38)54)9-11-27(43(24)84(74,75)76)48-49-36-30(80(62,63)64)14-19-15-32(82(68,69)70)39(42(55)34(19)35(36)44)50-45-20-6-8-22-18(12-20)13-31(81(65,66)67)37(40(22)53)51-46-25-4-2-3-5-28(25)78(56,57)58/h2-17,53-55H,44H2,1H3,(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)
InChIKey
CZEGPGSPGHGUAI-UHFFFAOYSA-N
Compound name
4-amino-5-hydroxy-3-[[5-hydroxy-6-[(4-methoxy-2-sulfophenyl)diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]-6-[[5-hydroxy-7-sulfo-6-[(2-sulfophenyl)diazenyl]naphthalen-2-yl]diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

1296.9476 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1297.9549 318.8
[M+Na]+ 1319.9368 332.9
[M-H]- 1295.9403 327.4
[M+NH4]+ 1314.9814 326.5
[M+K]+ 1335.9108 320.6
[M+H-H2O]+ 1279.9449 312.0
[M+HCOO]- 1341.9458 326.0
[M+CH3COO]- 1355.9615 326.7
[M+Na-2H]- 1317.9223 342.5
[M]+ 1296.9471 355.5
[M]- 1296.9481 355.5
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