CID 6441339

71873-44-4

Structural Information

Molecular Formula
C44H30N6O15S3
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC=C(C=C4)NC(=O)/C=C/C(=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)N
InChI
InChI=1S/C44H30N6O15S3/c45-39-31(67(60,61)62)18-28(35-37(39)43(55)25-7-3-1-5-23(25)41(35)53)47-20-9-11-21(12-10-20)49-33(51)15-16-34(52)50-27-14-13-22(17-30(27)66(57,58)59)48-29-19-32(68(63,64)65)40(46)38-36(29)42(54)24-6-2-4-8-26(24)44(38)56/h1-19,47-48H,45-46H2,(H,49,51)(H,50,52)(H,57,58,59)(H,60,61,62)(H,63,64,65)/b16-15+
InChIKey
HGMYURCFCJBSQZ-FOCLMDBBSA-N
Compound name
1-amino-4-[4-[[(E)-4-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2-sulfoanilino]-4-oxobut-2-enoyl]amino]anilino]-9,10-dioxoanthracene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

978.09314 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 979.10042 297.7
[M+Na]+ 1001.0824 309.8
[M-H]- 977.08586 303.1
[M+NH4]+ 996.12696 304.6
[M+K]+ 1017.0563 299.1
[M+H-H2O]+ 961.09040 283.8
[M+HCOO]- 1023.0913 304.7
[M+CH3COO]- 1037.1070 306.6
[M+Na-2H]- 999.06781 324.8
[M]+ 978.09259 340.8
[M]- 978.09369 340.8
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

No patent data available for this compound.