CID 162345299

Ns00133559

Structural Information

Molecular Formula
C21H25ClO5
SMILES
CCCCCC1=CC2=C(C3C(CC=C(C3=O)C(=O)O)C(O2)(C)C)C(=C1Cl)O
InChI
InChI=1S/C21H25ClO5/c1-4-5-6-7-11-10-14-16(19(24)17(11)22)15-13(21(2,3)27-14)9-8-12(18(15)23)20(25)26/h8,10,13,15,24H,4-7,9H2,1-3H3,(H,25,26)
InChIKey
LXCKYNOPRATARP-UHFFFAOYSA-N
Compound name
2-chloro-1-hydroxy-6,6-dimethyl-10-oxo-3-pentyl-7,10a-dihydro-6aH-benzo[c]chromene-9-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.13904 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.146316 189.3
[M+Na]+ 415.128258 198.3
[M-H]- 391.131764 192.7
[M+NH4]+ 410.172863 203.9
[M+K]+ 431.102198 193.7
[M+H-H2O]+ 375.136300 184.3
[M+HCOO]- 437.137241 196.7
[M+CH3COO]- 451.152891 220.8
[M+Na-2H]- 413.113706 189.9
[M]+ 392.13849142 194.3
[M]- 392.13958858 194.3
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.