CID 9940805

Tiocol 54

Structural Information

Molecular Formula
C44H49N3O10S2
SMILES
COC1=C(C(=C2C(=C1)CC[C@@H](C3=CC(=O)C(=CC=C32)SC)NC(=O)CCNC(=O)N[C@H]4CCC5=CC(=C(C(=C5C6=CC=C(C(=O)C=C46)SC)OC)OC)OC)OC)OC
InChI
InChI=1S/C44H49N3O10S2/c1-52-33-19-23-9-13-29(27-21-31(48)35(58-7)15-11-25(27)38(23)42(56-5)40(33)54-3)46-37(50)17-18-45-44(51)47-30-14-10-24-20-34(53-2)41(55-4)43(57-6)39(24)26-12-16-36(59-8)32(49)22-28(26)30/h11-12,15-16,19-22,29-30H,9-10,13-14,17-18H2,1-8H3,(H,46,50)(H2,45,47,51)/t29-,30-/m0/s1
InChIKey
KFSQWRCNSHKOCW-KYJUHHDHSA-N
Compound name
N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-3-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoylamino]propanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

36
Patents

843.28595 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 844.29323 261.3
[M+Na]+ 866.27517 268.9
[M-H]- 842.27867 270.0
[M+NH4]+ 861.31977 263.0
[M+K]+ 882.24911 270.7
[M+H-H2O]+ 826.28321 261.4
[M+HCOO]- 888.28415 264.7
[M+CH3COO]- 902.29980 273.2
[M+Na-2H]- 864.26062 257.0
[M]+ 843.28540 264.6
[M]- 843.28650 264.6
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