CID 78171719

(3-formyl-6,6,7b-trimethyl-2,2a,4a,5,7,7a-hexahydro-1h-cyclobuta[e]inden-2-yl) 2,4-dihydroxy-6-methylbenzoate

Structural Information

Molecular Formula
C23H28O5
SMILES
CC1=CC(=CC(=C1C(=O)OC2CC3(C2C(=CC4C3CC(C4)(C)C)C=O)C)O)O
InChI
InChI=1S/C23H28O5/c1-12-5-15(25)7-17(26)19(12)21(27)28-18-10-23(4)16-9-22(2,3)8-13(16)6-14(11-24)20(18)23/h5-7,11,13,16,18,20,25-26H,8-10H2,1-4H3
InChIKey
NFCOJBIECSQMAM-UHFFFAOYSA-N
Compound name
(3-formyl-6,6,7b-trimethyl-2,2a,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-2-yl) 2,4-dihydroxy-6-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

9
Patents

384.19366 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.20094 193.0
[M+Na]+ 407.18288 199.6
[M-H]- 383.18638 198.9
[M+NH4]+ 402.22748 205.2
[M+K]+ 423.15682 197.9
[M+H-H2O]+ 367.19092 183.7
[M+HCOO]- 429.19186 205.1
[M+CH3COO]- 443.20751 221.7
[M+Na-2H]- 405.16833 191.0
[M]+ 384.19311 203.6
[M]- 384.19421 203.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe