CID 172652642

Filricianine

Structural Information

Molecular Formula
C45H53N2O12S3
SMILES
CC1(C2=CC=CC=C2[N+](=C1/C=C/C3=C(/C(=C/C=C\4/C(C5=CC=CC=C5N4CCCS(=O)(=O)O)(C)CCCC(=O)O)/CCC3)OC6=CC=C(C=C6)S(=O)(=O)O)CCCS(=O)(=O)O)C
InChI
InChI=1S/C45H52N2O12S3/c1-44(2)36-14-4-6-16-38(36)46(28-10-30-60(50,51)52)40(44)25-19-32-12-8-13-33(43(32)59-34-21-23-35(24-22-34)62(56,57)58)20-26-41-45(3,27-9-18-42(48)49)37-15-5-7-17-39(37)47(41)29-11-31-61(53,54)55/h4-7,14-17,19-26H,8-13,18,27-31H2,1-3H3,(H3-,48,49,50,51,52,53,54,55,56,57,58)/p+1
InChIKey
OGIBAYOMUKQFLE-UHFFFAOYSA-O
Compound name
4-[(2Z)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3-methyl-1-(3-sulfopropyl)indol-3-yl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

909.27606 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 910.28334 245.0
[M+Na]+ 932.26528 261.5
[M-H]- 908.26878 247.9
[M+NH4]+ 927.30988 252.2
[M+K]+ 948.23922 245.9
[M+H-H2O]+ 892.27332 231.5
[M+HCOO]- 954.27426 253.6
[M+CH3COO]- 968.28991 285.1
[M+Na-2H]- 930.25073 257.1
[M]+ 909.27551 283.9
[M]- 909.27661 283.9
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.