CID 57937215

D-102 dye

Structural Information

Molecular Formula
C37H30N2O3S2
SMILES
C1CC2C(C1)N(C3=C2C=C(C=C3)/C=C\4/C(=O)N(C(=S)S4)CC(=O)O)C5=CC=C(C=C5)C=C(C6=CC=CC=C6)C7=CC=CC=C7
InChI
InChI=1S/C37H30N2O3S2/c40-35(41)23-38-36(42)34(44-37(38)43)22-25-16-19-33-31(21-25)29-12-7-13-32(29)39(33)28-17-14-24(15-18-28)20-30(26-8-3-1-4-9-26)27-10-5-2-6-11-27/h1-6,8-11,14-22,29,32H,7,12-13,23H2,(H,40,41)/b34-22-
InChIKey
XGMCROHUTRXETK-VQNDASPWSA-N
Compound name
2-[(5Z)-5-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

69
Patents

614.1698 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.17708 239.0
[M+Na]+ 637.15902 251.5
[M+NH4]+ 632.20362 245.9
[M+K]+ 653.13296 244.0
[M-H]- 613.16252 247.0
[M+Na-2H]- 635.14447 245.4
[M]+ 614.16925 243.9
[M]- 614.17035 243.9
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

patents stripe