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 278.2
[M+Na]+ 1001.0824 285.8
[M+NH4]+ 996.12696 284.2
[M+K]+ 1017.0563 284.6
[M-H]- 977.08586 279.7
[M+Na-2H]- 999.06781 306.6
[M]+ 978.09259 283.0
[M]- 978.09369 283.0
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.