CID 16129669

Direct green 26

Structural Information

Molecular Formula
C50H38N12O18S4
SMILES
CC1=CC(=C(C=C1N=NC2=C3C(=CC(=C2)S(=O)(=O)O)C=C(C=C3O)S(=O)(=O)O)OC)N=NC4=C(C5=C(C=C(C=C5C=C4S(=O)(=O)O)S(=O)(=O)O)NC6=NC(=NC(=N6)NC7=CC=C(C=C7)N=NC8=CC(=C(C=C8)O)C(=O)O)NC9=CC=CC=C9)O
InChI
InChI=1S/C50H38N12O18S4/c1-24-14-36(41(80-2)23-35(24)59-61-38-21-32(82(71,72)73)15-25-16-33(83(74,75)76)22-40(64)43(25)38)60-62-45-42(84(77,78)79)18-26-17-31(81(68,69)70)20-37(44(26)46(45)65)53-50-55-48(51-27-6-4-3-5-7-27)54-49(56-50)52-28-8-10-29(11-9-28)57-58-30-12-13-39(63)34(19-30)47(66)67/h3-23,63-65H,1-2H3,(H,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H3,51,52,53,54,55,56)
InChIKey
LLNJVJXRCGUEHH-UHFFFAOYSA-N
Compound name
5-[[4-[[4-anilino-6-[[8-hydroxy-7-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-3,6-disulfonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

305
Patents

1222.131 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1223.1383 328.7
[M+Na]+ 1245.1202 343.3
[M-H]- 1221.1237 334.1
[M+NH4]+ 1240.1648 335.8
[M+K]+ 1261.0942 327.8
[M+H-H2O]+ 1205.1283 313.9
[M+HCOO]- 1267.1292 334.9
[M+CH3COO]- 1281.1449 335.7
[M+Na-2H]- 1243.1057 352.9
[M]+ 1222.1305 373.9
[M]- 1222.1315 373.9
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