CID 10440638

3h-indolium, 1-(5-carboxypentyl)-2-[5-[1-(5-carboxypentyl)-1,3-dihydro-3,3-dimethyl-5-sulfo-2h-indol-2-ylidene]-1,3-pentadien-1-yl]-3,3-dimethyl-5-sulfo-, inner salt, potassium salt (1:1)

Structural Information

Molecular Formula
C37H47N2O10S2
SMILES
CC1(C2=C(C=CC(=C2)S(=O)(=O)O)[N+](=C1/C=C/C=C/C=C\3/C(C4=C(N3CCCCCC(=O)O)C=CC(=C4)S(=O)(=O)O)(C)C)CCCCCC(=O)O)C
InChI
InChI=1S/C37H46N2O10S2/c1-36(2)28-24-26(50(44,45)46)18-20-30(28)38(22-12-6-10-16-34(40)41)32(36)14-8-5-9-15-33-37(3,4)29-25-27(51(47,48)49)19-21-31(29)39(33)23-13-7-11-17-35(42)43/h5,8-9,14-15,18-21,24-25H,6-7,10-13,16-17,22-23H2,1-4H3,(H3-,40,41,42,43,44,45,46,47,48,49)/p+1
InChIKey
KCJWQEQRJODNIT-UHFFFAOYSA-O
Compound name
6-[(2Z)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

743.2672 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 744.27448 269.5
[M+Na]+ 766.25642 270.0
[M-H]- 742.25992 267.8
[M+NH4]+ 761.30102 270.2
[M+K]+ 782.23036 259.2
[M+H-H2O]+ 726.26446 269.6
[M+HCOO]- 788.26540 264.7
[M+CH3COO]- 802.28105 263.4
[M+Na-2H]- 764.24187 273.4
[M]+ 743.26665 278.9
[M]- 743.26775 278.9
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.