CID 57353094

71873-45-5

Structural Information

Molecular Formula
C44H30N6O12S2
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=CC=C(C=C5)NC6=CC(=C(C7=C6C(=O)C8=CC=CC=C8C7=O)N)S(=O)(=O)O)S(=O)(=O)O)N
InChI
InChI=1S/C44H30N6O12S2/c45-39-31(63(57,58)59)19-29(35-37(39)43(55)27-7-3-1-5-25(27)41(35)53)47-21-9-13-23(14-10-21)49-33(51)17-18-34(52)50-24-15-11-22(12-16-24)48-30-20-32(64(60,61)62)40(46)38-36(30)42(54)26-6-2-4-8-28(26)44(38)56/h1-20,47-48H,45-46H2,(H,49,51)(H,50,52)(H,57,58,59)(H,60,61,62)
InChIKey
GCAPSHBEELEHFW-UHFFFAOYSA-N
Compound name
1-amino-4-[4-[[4-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]anilino]-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

898.1363 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 899.14358 288.1
[M+Na]+ 921.12552 299.3
[M-H]- 897.12902 292.1
[M+NH4]+ 916.17012 294.5
[M+K]+ 937.09946 290.0
[M+H-H2O]+ 881.13356 272.6
[M+HCOO]- 943.13450 294.9
[M+CH3COO]- 957.15015 297.2
[M+Na-2H]- 919.11097 316.2
[M]+ 898.13575 331.5
[M]- 898.13685 331.5
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.