CID 166243

72152-62-6

Structural Information

Molecular Formula
C26H26N2O11S2
SMILES
CC1=CC(=C(C(=C1NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)OCC(COS(=O)(=O)O)O)C)S(=O)(=O)O)C
InChI
InChI=1S/C26H26N2O11S2/c1-12-8-13(2)26(40(32,33)34)14(3)23(12)28-18-9-19(38-10-15(29)11-39-41(35,36)37)22(27)21-20(18)24(30)16-6-4-5-7-17(16)25(21)31/h4-9,15,28-29H,10-11,27H2,1-3H3,(H,32,33,34)(H,35,36,37)
InChIKey
ZQGCYQUIHNJBME-UHFFFAOYSA-N
Compound name
3-[[4-amino-3-(2-hydroxy-3-sulfooxypropoxy)-9,10-dioxoanthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

606.0978 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.10508 229.1
[M+Na]+ 629.08702 231.9
[M-H]- 605.09052 230.7
[M+NH4]+ 624.13162 229.9
[M+K]+ 645.06096 229.8
[M+H-H2O]+ 589.09506 221.1
[M+HCOO]- 651.09600 231.4
[M+CH3COO]- 665.11165 260.9
[M+Na-2H]- 627.07247 234.6
[M]+ 606.09725 237.1
[M]- 606.09835 237.1
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.