CID 135802073

Benzoic acid, 5-4-4-4-(4-amino-9,10-dihydro-9,10-dioxo-3-sulfo-1-anthracenyl)amino-2-sulfophenylamino-6-(phenylamino)-1,3,5-triazin-2-ylaminophenylazo-2-hydroxy-, trisodium salt

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 283.1
[M+Na]+ 937.14292 295.1
[M-H]- 913.14642 283.5
[M+NH4]+ 932.18752 288.5
[M+K]+ 953.11686 282.6
[M+H-H2O]+ 897.15096 264.9
[M+HCOO]- 959.15190 288.8
[M+CH3COO]- 973.16755 291.1
[M+Na-2H]- 935.12837 306.3
[M]+ 914.15315 326.8
[M]- 914.15425 326.8
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