CID 3065397

107887-97-8

Structural Information

Molecular Formula
C38H30N4O4S2
SMILES
CC1=CC=C(C=C1)N2C(=S)/C(=C(/NCCN/C(=C\3/C(=S)N(C(=O)C3=O)C4=CC=C(C=C4)C)/C5=CC=CC=C5)\C6=CC=CC=C6)/C(=O)C2=O
InChI
InChI=1S/C38H30N4O4S2/c1-23-13-17-27(18-14-23)41-35(45)33(43)29(37(41)47)31(25-9-5-3-6-10-25)39-21-22-40-32(26-11-7-4-8-12-26)30-34(44)36(46)42(38(30)48)28-19-15-24(2)16-20-28/h3-20,39-40H,21-22H2,1-2H3/b31-29+,32-30+
InChIKey
WJQUXOWOKSNLSA-JWTBXLROSA-N
Compound name
(4E)-1-(4-methylphenyl)-4-[[2-[[(E)-[1-(4-methylphenyl)-4,5-dioxo-2-sulfanylidenepyrrolidin-3-ylidene]-phenylmethyl]amino]ethylamino]-phenylmethylidene]-5-sulfanylidenepyrrolidine-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

670.17084 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.17812 261.8
[M+Na]+ 693.16006 266.2
[M-H]- 669.16356 277.0
[M+NH4]+ 688.20466 261.8
[M+K]+ 709.13400 256.0
[M+H-H2O]+ 653.16810 252.5
[M+HCOO]- 715.16904 268.8
[M+CH3COO]- 729.18469 265.2
[M+Na-2H]- 691.14551 250.8
[M]+ 670.17029 261.2
[M]- 670.17139 261.2
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.