CID 13565730

97259-87-5

Structural Information

Molecular Formula
C32H38N4O15S4
SMILES
COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2NC(CC(C3=CC=CC=C3)S(=O)(=O)O)S(=O)(=O)O)NC(CC(C4=CC=CC=C4)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C32H38N4O15S4/c1-49-24-15-20(16-25(50-2)30(24)51-3)14-23-19-33-32(35-29(55(46,47)48)18-27(53(40,41)42)22-12-8-5-9-13-22)36-31(23)34-28(54(43,44)45)17-26(52(37,38)39)21-10-6-4-7-11-21/h4-13,15-16,19,26-29H,14,17-18H2,1-3H3,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,33,34,35,36)
InChIKey
OIGALSUOOFVOFS-UHFFFAOYSA-N
Compound name
1-phenyl-3-[[2-[(3-phenyl-1,3-disulfopropyl)amino]-5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-4-yl]amino]propane-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

846.12164 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 847.12892 245.2
[M+Na]+ 869.11086 257.7
[M-H]- 845.11436 248.4
[M+NH4]+ 864.15546 251.0
[M+K]+ 885.08480 240.1
[M+H-H2O]+ 829.11890 230.1
[M+HCOO]- 891.11984 252.4
[M+CH3COO]- 905.13549 283.3
[M+Na-2H]- 867.09631 263.5
[M]+ 846.12109 281.8
[M]- 846.12219 281.8
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.