CID 135565144

G306c849qc

Structural Information

Molecular Formula
C42H52N2O2S
SMILES
CCCCCCCCCCCCCCCCCCSC1=CC=C(C=C1)C2=C3C(=C(N2)O)C(=NC3=O)C4=CC=C(C=C4)C5=CC=CC=C5
InChI
InChI=1S/C42H52N2O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-31-47-36-29-27-35(28-30-36)40-38-37(41(45)44-40)39(43-42(38)46)34-25-23-33(24-26-34)32-21-18-17-19-22-32/h17-19,21-30,44-45H,2-16,20,31H2,1H3
InChIKey
VSSCQGWQYGFLEY-UHFFFAOYSA-N
Compound name
3-hydroxy-1-(4-octadecylsulfanylphenyl)-4-(4-phenylphenyl)-2H-pyrrolo[3,4-c]pyrrol-6-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

648.37494 Da
Monoisotopic Mass

14.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.38222 266.0
[M+Na]+ 671.36416 268.3
[M-H]- 647.36766 272.8
[M+NH4]+ 666.40876 267.7
[M+K]+ 687.33810 256.5
[M+H-H2O]+ 631.37220 254.5
[M+HCOO]- 693.37314 275.0
[M+CH3COO]- 707.38879 265.7
[M+Na-2H]- 669.34961 254.8
[M]+ 648.37439 273.3
[M]- 648.37549 273.3
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.