CID 6913484

Qdawkujxwzsgkt-uhfffaoysa-n

Structural Information

Molecular Formula
C30H31N2O4SSe
SMILES
CC/C(=C\C1=[N+](C2=CC=CC=C2[Se]1)CCC(C)S(=O)(=O)O)/C=C\3/N(C4=C(O3)C=CC(=C4)C5=CC=CC=C5)C
InChI
InChI=1S/C30H30N2O4SSe/c1-4-22(18-29-31(3)26-20-24(14-15-27(26)36-29)23-10-6-5-7-11-23)19-30-32(17-16-21(2)37(33,34)35)25-12-8-9-13-28(25)38-30/h5-15,18-21H,4,16-17H2,1-3H3/p+1
InChIKey
QDAWKUJXWZSGKT-UHFFFAOYSA-O
Compound name
4-[2-[(E)-2-[(Z)-(3-methyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-1,3-benzoselenazol-3-ium-3-yl]butane-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

595.117 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 596.124276 246.7
[M+Na]+ 618.106218 252.5
[M-H]- 594.109724 255.2
[M+NH4]+ 613.150823 252.6
[M+K]+ 634.080158 240.6
[M+H-H2O]+ 578.114260 240.7
[M+HCOO]- 640.115201 254.6
[M+CH3COO]- 654.130851 237.0
[M+Na-2H]- 616.091666 243.9
[M]+ 595.11645142 251.4
[M]- 595.11754858 251.4
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

No patent data available for this compound.