CID 5884293

Nir-641 n-succinimidyl ester

Structural Information

Molecular Formula
C37H44N3O4
SMILES
CCN\1C2=CC=CC=C2C(/C1=C/C=C/C=C/C3=[N+](C4=CC=CC=C4C3(C)C)CCCCCC(=O)ON5C(=O)CCC5=O)(C)C
InChI
InChI=1S/C37H44N3O4/c1-6-38-29-19-14-12-17-27(29)36(2,3)31(38)21-9-7-10-22-32-37(4,5)28-18-13-15-20-30(28)39(32)26-16-8-11-23-35(43)44-40-33(41)24-25-34(40)42/h7,9-10,12-15,17-22H,6,8,11,16,23-26H2,1-5H3/q+1
InChIKey
BJYLNODBRWAZIA-UHFFFAOYSA-N
Compound name
(2,5-dioxopyrrolidin-1-yl) 6-[2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

594.3332 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.34048 254.7
[M+Na]+ 617.32242 260.2
[M-H]- 593.32592 262.4
[M+NH4]+ 612.36702 264.5
[M+K]+ 633.29636 245.9
[M+H-H2O]+ 577.33046 247.6
[M+HCOO]- 639.33140 266.0
[M+CH3COO]- 653.34705 252.2
[M+Na-2H]- 615.30787 246.4
[M]+ 594.33265 258.5
[M]- 594.33375 258.5
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.