CID 21150931

Ns00050718

Structural Information

Molecular Formula
C25H34O6
SMILES
CC(=O)[C@@]12CC[C@@]3([C@@]1(CC[C@H]4[C@H]3CCC5=CC(=O)CC[C@]45C)C)OOC2CCC(=O)O
InChI
InChI=1S/C25H34O6/c1-15(26)24-12-13-25(31-30-20(24)6-7-21(28)29)19-5-4-16-14-17(27)8-10-22(16,2)18(19)9-11-23(24,25)3/h14,18-20H,4-13H2,1-3H3,(H,28,29)/t18-,19+,20?,22-,23+,24+,25+/m0/s1
InChIKey
VZLXYXZEJOLKSG-PQIHNAKHSA-N
Compound name
3-[(1R,2R,10R,11S,14R,15S)-15-acetyl-10,14-dimethyl-7-oxo-17,18-dioxapentacyclo[13.3.2.01,14.02,11.05,10]icos-5-en-16-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.23553 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.242806 199.6
[M+Na]+ 453.224748 203.6
[M-H]- 429.228254 203.8
[M+NH4]+ 448.269353 218.2
[M+K]+ 469.198688 201.6
[M+H-H2O]+ 413.232790 192.7
[M+HCOO]- 475.233731 201.3
[M+CH3COO]- 489.249381 228.5
[M+Na-2H]- 451.210196 200.7
[M]+ 430.23498142 196.9
[M]- 430.23607858 196.9
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.