CID 516547

Tubiferolide methyl ester

Structural Information

Molecular Formula
C31H46O4
SMILES
C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2C[C@@H]5[C@H]([C@]3(C4)CCC(=O)OC)C(=C)C(=O)O5)C)C
InChI
InChI=1S/C31H46O4/c1-19(2)9-8-10-20(3)22-11-13-29(6)24-17-23-26(21(4)27(33)35-23)31(14-12-25(32)34-7)18-30(24,31)16-15-28(22,29)5/h9,20,22-24,26H,4,8,10-18H2,1-3,5-7H3/t20-,22-,23-,24+,26-,28-,29+,30+,31-/m1/s1
InChIKey
CLKPXYYJFFVZSE-NOYYCYTFSA-N
Compound name
methyl 3-[(1S,3R,4R,8R,10S,11S,14R,15R)-11,15-dimethyl-14-[(2R)-6-methylhept-5-en-2-yl]-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.01,3.04,8.011,15]heptadecan-3-yl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

482.3396 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.34688 217.2
[M+Na]+ 505.32882 222.3
[M-H]- 481.33232 222.4
[M+NH4]+ 500.37342 233.0
[M+K]+ 521.30276 218.0
[M+H-H2O]+ 465.33686 214.9
[M+HCOO]- 527.33780 219.4
[M+CH3COO]- 541.35345 243.2
[M+Na-2H]- 503.31427 211.8
[M]+ 482.33905 221.1
[M]- 482.34015 221.1
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

No patent data available for this compound.