CID 135802073

C.i. direct green 28

Structural Information

Molecular Formula
C42H30N10O11S2
SMILES
C1=CC=C(C=C1)NC2=NC(=NC(=N2)NC3=C(C=C(C=C3)NC4=CC(=C(C5=C4C(=O)C6=CC=CC=C6C5=O)N)S(=O)(=O)O)S(=O)(=O)O)NC7=CC=C(C=C7)N=NC8=CC(=C(C=C8)O)C(=O)O
InChI
InChI=1S/C42H30N10O11S2/c43-36-33(65(61,62)63)20-30(34-35(36)38(55)27-9-5-4-8-26(27)37(34)54)44-24-14-16-29(32(19-24)64(58,59)60)47-42-49-40(45-21-6-2-1-3-7-21)48-41(50-42)46-22-10-12-23(13-11-22)51-52-25-15-17-31(53)28(18-25)39(56)57/h1-20,44,53H,43H2,(H,56,57)(H,58,59,60)(H,61,62,63)(H3,45,46,47,48,49,50)
InChIKey
YBCFCHUWSLKEGT-UHFFFAOYSA-N
Compound name
5-[[4-[[4-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2-sulfoanilino]-6-anilino-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

914.1537 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 915.16098 278.3
[M+Na]+ 937.14292 286.3
[M+NH4]+ 932.18752 284.6
[M+K]+ 953.11686 283.7
[M-H]- 913.14642 280.1
[M+Na-2H]- 935.12837 302.9
[M]+ 914.15315 283.4
[M]- 914.15425 283.4
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