CID 78156

Acid green 41

Structural Information

Molecular Formula
C28H22N2O10S2
SMILES
CC1=CC(=C(C=C1)NC2=C3C(=C(C=C2)NC4=C(C=C(C=C4)C)S(=O)(=O)O)C(=O)C5=C(C=CC(=C5C3=O)O)O)S(=O)(=O)O
InChI
InChI=1S/C28H22N2O10S2/c1-13-3-5-15(21(11-13)41(35,36)37)29-17-7-8-18(30-16-6-4-14(2)12-22(16)42(38,39)40)24-23(17)27(33)25-19(31)9-10-20(32)26(25)28(24)34/h3-12,29-32H,1-2H3,(H,35,36,37)(H,38,39,40)
InChIKey
RDSNLCVUSJLCGP-UHFFFAOYSA-N
Compound name
2-[[5,8-dihydroxy-4-(4-methyl-2-sulfoanilino)-9,10-dioxoanthracen-1-yl]amino]-5-methylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

783
Patents

610.0716 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.07888 233.6
[M+Na]+ 633.06082 244.0
[M+NH4]+ 628.10542 235.5
[M+K]+ 649.03476 237.8
[M-H]- 609.06432 235.9
[M+Na-2H]- 631.04627 238.2
[M]+ 610.07105 236.4
[M]- 610.07215 236.4
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