CID 6302566

Nsc640552

Structural Information

Molecular Formula
C50H50N8O6S4
SMILES
CC1=C(SC(=N1)N)C(=O)/C=C/C2=CC=C(C=C2)/C=C/C(=O)C3=C(N=C(S3)NC(=O)CCCCCCCCC(=O)NC4=NC(=C(S4)C(=O)/C=C/C5=CC=C(C=C5)/C=C/C(=O)C6=C(N=C(S6)N)C)C)C
InChI
InChI=1S/C50H50N8O6S4/c1-29-43(65-47(51)53-29)37(59)25-21-33-13-17-35(18-14-33)23-27-39(61)45-31(3)55-49(67-45)57-41(63)11-9-7-5-6-8-10-12-42(64)58-50-56-32(4)46(68-50)40(62)28-24-36-19-15-34(16-20-36)22-26-38(60)44-30(2)54-48(52)66-44/h13-28H,5-12H2,1-4H3,(H2,51,53)(H2,52,54)(H,55,57,63)(H,56,58,64)/b25-21+,26-22+,27-23+,28-24+
InChIKey
MBHOKZRKWPPWNL-OBCUGYALSA-N
Compound name
N,N'-bis[5-[(E)-3-[4-[(E)-3-(2-amino-4-methyl-1,3-thiazol-5-yl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]decanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

986.2736 Da
Monoisotopic Mass

10.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 987.28088 283.7
[M+Na]+ 1009.2628 300.8
[M-H]- 985.26632 291.0
[M+NH4]+ 1004.3074 292.9
[M+K]+ 1025.2368 292.9
[M+H-H2O]+ 969.27086 267.9
[M+HCOO]- 1031.2718 292.8
[M+CH3COO]- 1045.2875 294.7
[M+Na-2H]- 1007.2483 295.1
[M]+ 986.27305 338.9
[M]- 986.27415 338.9
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