CID 54714078

Schembl6608021

Structural Information

Molecular Formula
C29H29NO4S
SMILES
C1C(=C(C(=O)OC1(CCCC(=O)NCC2=CC=CC=C2)C3=CC=CC=C3)SCC4=CC=CC=C4)O
InChI
InChI=1S/C29H29NO4S/c31-25-19-29(24-15-8-3-9-16-24,18-10-17-26(32)30-20-22-11-4-1-5-12-22)34-28(33)27(25)35-21-23-13-6-2-7-14-23/h1-9,11-16,31H,10,17-21H2,(H,30,32)
InChIKey
LMTKSUFJTDWPGQ-UHFFFAOYSA-N
Compound name
N-benzyl-4-(5-benzylsulfanyl-4-hydroxy-6-oxo-2-phenyl-3H-pyran-2-yl)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

487.18173 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.18901 219.2
[M+Na]+ 510.17095 222.2
[M-H]- 486.17445 229.4
[M+NH4]+ 505.21555 225.4
[M+K]+ 526.14489 216.5
[M+H-H2O]+ 470.17899 208.0
[M+HCOO]- 532.17993 232.1
[M+CH3COO]- 546.19558 225.5
[M+Na-2H]- 508.15640 219.5
[M]+ 487.18118 220.4
[M]- 487.18228 220.4
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