CID 6857979

Nk 2240

Structural Information

Molecular Formula
C26H26N2O7S5
SMILES
C1=CC=C2C(=C1)C=CC3=C2N(/C(=C/C=C/C=C/C=C\4/C(=O)N(C(=S)S4)CCCS(=O)(=O)O)/S3)CCCS(=O)(=O)O
InChI
InChI=1S/C26H26N2O7S5/c29-25-22(38-26(36)28(25)16-8-18-40(33,34)35)11-3-1-2-4-12-23-27(15-7-17-39(30,31)32)24-20-10-6-5-9-19(20)13-14-21(24)37-23/h1-6,9-14H,7-8,15-18H2,(H,30,31,32)(H,33,34,35)/b3-1+,4-2+,22-11-,23-12-
InChIKey
FBNCTTXJLMFZST-RDNGROTPSA-N
Compound name
3-[(2Z)-2-[(2E,4E,6Z)-6-[4-oxo-2-sulfanylidene-3-(3-sulfopropyl)-1,3-thiazolidin-5-ylidene]hexa-2,4-dienylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

638.03436 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.04164 240.3
[M+Na]+ 661.02358 243.6
[M+NH4]+ 656.06818 242.0
[M+K]+ 676.99752 234.4
[M-H]- 637.02708 237.5
[M+Na-2H]- 659.00903 237.0
[M]+ 638.03381 241.4
[M]- 638.03491 241.4
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.