CID 384971

Nsc675801

Structural Information

Molecular Formula
C26H26N2O3S
SMILES
C=CCC1=CC=CC2=C1OC(=O)C(=C2)C(=O)NC3=NC(=CS3)C45CC6CC(C4)CC(C6)C5
InChI
InChI=1S/C26H26N2O3S/c1-2-4-18-5-3-6-19-10-20(24(30)31-22(18)19)23(29)28-25-27-21(14-32-25)26-11-15-7-16(12-26)9-17(8-15)13-26/h2-3,5-6,10,14-17H,1,4,7-9,11-13H2,(H,27,28,29)
InChIKey
DGOJDXCXQFCQTB-UHFFFAOYSA-N
Compound name
N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-2-oxo-8-prop-2-enylchromene-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.1664 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.17368 192.0
[M+Na]+ 469.15562 195.1
[M-H]- 445.15912 193.2
[M+NH4]+ 464.20022 207.8
[M+K]+ 485.12956 190.9
[M+H-H2O]+ 429.16366 182.7
[M+HCOO]- 491.16460 193.7
[M+CH3COO]- 505.18025 198.0
[M+Na-2H]- 467.14107 199.4
[M]+ 446.16585 198.1
[M]- 446.16695 198.1
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.