CID 5466103

Nsc675800

Structural Information

Molecular Formula
C29H34N2O4S
SMILES
CCCCCCC1=C(C=C2C(=C1)C=C(C(=O)O2)C(=O)NC3=NC(=CS3)C45CC6CC(C4)CC(C6)C5)O
InChI
InChI=1S/C29H34N2O4S/c1-2-3-4-5-6-20-10-21-11-22(27(34)35-24(21)12-23(20)32)26(33)31-28-30-25(16-36-28)29-13-17-7-18(14-29)9-19(8-17)15-29/h10-12,16-19,32H,2-9,13-15H2,1H3,(H,30,31,33)
InChIKey
CHAXRYPSHJXTAV-UHFFFAOYSA-N
Compound name
N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-6-hexyl-7-hydroxy-2-oxochromene-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

506.22394 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.23122 208.4
[M+Na]+ 529.21316 209.5
[M-H]- 505.21666 207.7
[M+NH4]+ 524.25776 221.2
[M+K]+ 545.18710 205.9
[M+H-H2O]+ 489.22120 199.1
[M+HCOO]- 551.22214 207.3
[M+CH3COO]- 565.23779 212.3
[M+Na-2H]- 527.19861 214.1
[M]+ 506.22339 216.1
[M]- 506.22449 216.1
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.