CID 112758609

1653991-59-3

Structural Information

Molecular Formula
C36H42N3O4
SMILES
CC1(C2=CC=CC=C2[N+](=C1/C=C/C=C/C=C\3/C(C4=CC=CC=C4N3CCCCCC(=O)ON5C(=O)CCC5=O)(C)C)C)C
InChI
InChI=1S/C36H42N3O4/c1-35(2)26-16-11-13-18-28(26)37(5)30(35)20-8-6-9-21-31-36(3,4)27-17-12-14-19-29(27)38(31)25-15-7-10-22-34(42)43-39-32(40)23-24-33(39)41/h6,8-9,11-14,16-21H,7,10,15,22-25H2,1-5H3/q+1
InChIKey
OWMIURDWWPKMEF-UHFFFAOYSA-N
Compound name
(2,5-dioxopyrrolidin-1-yl) 6-[(2Z)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

580.3175 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.32478 250.5
[M+Na]+ 603.30672 256.6
[M-H]- 579.31022 258.5
[M+NH4]+ 598.35132 261.0
[M+K]+ 619.28066 242.5
[M+H-H2O]+ 563.31476 243.7
[M+HCOO]- 625.31570 262.3
[M+CH3COO]- 639.33135 249.4
[M+Na-2H]- 601.29217 242.8
[M]+ 580.31695 254.1
[M]- 580.31805 254.1
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.