CID 103240

Einecs 265-487-6

Structural Information

Molecular Formula
C38H42N2O8S2
SMILES
CCC1=CC(=C(C(=C1NC2=C3C(=C(C=C2)NC4=C(C(=C(C=C4CC)CC)S(=O)(=O)O)CC)C(=O)C5=CC=CC=C5C3=O)CC)S(=O)(=O)O)CC
InChI
InChI=1S/C38H42N2O8S2/c1-7-21-19-23(9-3)37(49(43,44)45)25(11-5)33(21)39-29-17-18-30(32-31(29)35(41)27-15-13-14-16-28(27)36(32)42)40-34-22(8-2)20-24(10-4)38(26(34)12-6)50(46,47)48/h13-20,39-40H,7-12H2,1-6H3,(H,43,44,45)(H,46,47,48)
InChIKey
JPIJFOIMQDDHFY-UHFFFAOYSA-N
Compound name
3-[[9,10-dioxo-4-(2,4,6-triethyl-3-sulfoanilino)anthracen-1-yl]amino]-2,4,6-triethylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

718.2383 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 719.24558 267.2
[M+Na]+ 741.22752 270.1
[M-H]- 717.23102 272.9
[M+NH4]+ 736.27212 265.0
[M+K]+ 757.20146 264.9
[M+H-H2O]+ 701.23556 256.4
[M+HCOO]- 763.23650 269.0
[M+CH3COO]- 777.25215 287.7
[M+Na-2H]- 739.21297 268.5
[M]+ 718.23775 276.1
[M]- 718.23885 276.1
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.