CID 118515

33628-03-4

Structural Information

Molecular Formula
C37H37N2O8S2
SMILES
CCC(=CC1=[N+](C2=C(O1)C=CC(=C2)C3=CC=CC=C3)CCCS(=O)(=O)O)C=C4N(C5=C(O4)C=CC(=C5)C6=CC=CC=C6)CCCS(=O)(=O)O
InChI
InChI=1S/C37H36N2O8S2/c1-2-27(23-36-38(19-9-21-48(40,41)42)32-25-30(15-17-34(32)46-36)28-11-5-3-6-12-28)24-37-39(20-10-22-49(43,44)45)33-26-31(16-18-35(33)47-37)29-13-7-4-8-14-29/h3-8,11-18,23-26H,2,9-10,19-22H2,1H3,(H-,40,41,42,43,44,45)/p+1
InChIKey
WBJFYAXVVHNETH-UHFFFAOYSA-O
Compound name
3-[5-phenyl-2-[2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

74
Patents

701.19916 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 702.20644 266.8
[M+Na]+ 724.18838 270.9
[M-H]- 700.19188 277.3
[M+NH4]+ 719.23298 264.0
[M+K]+ 740.16232 261.6
[M+H-H2O]+ 684.19642 262.5
[M+HCOO]- 746.19736 268.7
[M+CH3COO]- 760.21301 257.9
[M+Na-2H]- 722.17383 269.5
[M]+ 701.19861 274.4
[M]- 701.19971 274.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe