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]+ 423.237716 200.3
[M+Na]+ 445.219658 200.9
[M-H]- 421.223164 198.6
[M+NH4]+ 440.264263 208.9
[M+K]+ 461.193598 199.1
[M+H-H2O]+ 405.227700 193.9
[M+HCOO]- 467.228641 207.8
[M+CH3COO]- 481.244291 226.1
[M+Na-2H]- 443.205106 192.5
[M]+ 422.22989142 200.6
[M]- 422.23098858 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.