CID 118753563

201423-59-8

Structural Information

Molecular Formula
C23H34O7
SMILES
CC[C@H](C)C(=O)O[C@H]1CC(=O)C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)O)O)O
InChI
InChI=1S/C23H34O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16,18-20,22,24,26H,4,7-8,10-12H2,1-3H3,(H,27,28)/t13-,14-,16+,18+,19-,20-,22-/m0/s1
InChIKey
QLADBRMJZFWJSF-YOMJSHEQSA-N
Compound name
(3R,5R)-7-[(1S,2S,8S,8aR)-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-6-oxo-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl]-3,5-dihydroxyheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.23044 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.23772 200.3
[M+Na]+ 445.21966 200.9
[M-H]- 421.22316 198.6
[M+NH4]+ 440.26426 208.9
[M+K]+ 461.19360 199.1
[M+H-H2O]+ 405.22770 193.9
[M+HCOO]- 467.22864 207.8
[M+CH3COO]- 481.24429 226.1
[M+Na-2H]- 443.20511 192.5
[M]+ 422.22989 200.6
[M]- 422.23099 200.6
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.