CID 57353092

71873-43-3

Structural Information

Molecular Formula
C44H30N6O18S4
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC(=C(C=C4)NC(=O)C=CC(=O)NC5=C(C=C(C=C5)NC6=CC(=C(C7=C6C(=O)C8=CC=CC=C8C7=O)N)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)N
InChI
InChI=1S/C44H30N6O18S4/c45-39-31(71(63,64)65)17-27(35-37(39)43(55)23-7-3-1-5-21(23)41(35)53)47-19-9-11-25(29(15-19)69(57,58)59)49-33(51)13-14-34(52)50-26-12-10-20(16-30(26)70(60,61)62)48-28-18-32(72(66,67)68)40(46)38-36(28)42(54)22-6-2-4-8-24(22)44(38)56/h1-18,47-48H,45-46H2,(H,49,51)(H,50,52)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)
InChIKey
ICSYLFBYVOQYFG-UHFFFAOYSA-N
Compound name
1-amino-4-[4-[[4-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2-sulfoanilino]-4-oxobut-2-enoyl]amino]-3-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1058.0499 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1059.0572 303.5
[M+Na]+ 1081.0391 316.3
[M-H]- 1057.0426 310.2
[M+NH4]+ 1076.0837 310.8
[M+K]+ 1097.0131 304.7
[M+H-H2O]+ 1041.0472 291.6
[M+HCOO]- 1103.0481 310.8
[M+CH3COO]- 1117.0638 312.4
[M+Na-2H]- 1079.0246 329.8
[M]+ 1058.0494 345.3
[M]- 1058.0504 345.3
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.