CID 3039512

50708-90-2

Structural Information

Molecular Formula
C30H45NO4S
SMILES
CCCCCC(C)C(C)C1=CC2=C(C3=C(C(O2)(C)C)SCC3)C(=C1)OC(=O)CCCN4CCOCC4
InChI
InChI=1S/C30H45NO4S/c1-6-7-8-10-21(2)22(3)23-19-25(34-27(32)11-9-13-31-14-16-33-17-15-31)28-24-12-18-36-29(24)30(4,5)35-26(28)20-23/h19-22H,6-18H2,1-5H3
InChIKey
CBNGIDPDOUWHDP-UHFFFAOYSA-N
Compound name
[4,4-dimethyl-7-(3-methyloctan-2-yl)-1,2-dihydrothieno[2,3-c]chromen-9-yl] 4-morpholin-4-ylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

515.30695 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.31423 230.1
[M+Na]+ 538.29617 231.0
[M-H]- 514.29967 235.2
[M+NH4]+ 533.34077 238.3
[M+K]+ 554.27011 228.9
[M+H-H2O]+ 498.30421 222.2
[M+HCOO]- 560.30515 232.1
[M+CH3COO]- 574.32080 246.0
[M+Na-2H]- 536.28162 223.6
[M]+ 515.30640 234.8
[M]- 515.30750 234.8
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