CID 16099422

Secaubryolide

Structural Information

Molecular Formula
C31H44O5
SMILES
C[C@H](CC(=O)C=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/C31H44O5/c1-18(2)14-21(32)15-19(3)22-8-10-29(6)24-16-23-26(20(4)27(34)36-23)31(11-9-25(33)35-7)17-30(24,31)13-12-28(22,29)5/h14,19,22-24,26H,4,8-13,15-17H2,1-3,5-7H3/t19-,22-,23-,24+,26-,28-,29+,30+,31-/m1/s1
InChIKey
RGFKYIOSMXLVPZ-PDRQEGEBSA-N
Compound name
methyl 3-[(1S,3R,4R,8R,10S,11S,14R,15R)-11,15-dimethyl-5-methylidene-14-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-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

496.31888 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.32616 218.0
[M+Na]+ 519.30810 222.9
[M-H]- 495.31160 223.2
[M+NH4]+ 514.35270 233.1
[M+K]+ 535.28204 219.2
[M+H-H2O]+ 479.31614 216.7
[M+HCOO]- 541.31708 219.5
[M+CH3COO]- 555.33273 245.5
[M+Na-2H]- 517.29355 212.4
[M]+ 496.31833 222.4
[M]- 496.31943 222.4
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.