CID 497745

(1r,5r)-8-[((2s,3r,5r,9r)-2-hydroxy-5,9-dimethyl-4,7-dioxabicyclo[4.3.0]non-3-yloxy)methyl]-1-formyl-5-methyl-10-(methylethyl)tetracyclo[7.4.0.0<2,6>.0<8,12>]tridec-10-ene-9-carboxylic acid

Structural Information

Molecular Formula
C29H42O7
SMILES
C[C@@H]1CC[C@@H]2[C@@H]1CC3([C@@H]4C[C@]2(C3(C(=C4)C(C)C)C(=O)O)C=O)CO[C@H]5[C@H]([C@@H]6[C@H](CO[C@@H]6[C@H](O5)C)C)O
InChI
InChI=1S/C29H42O7/c1-14(2)21-8-18-9-27(12-30)20-7-6-15(3)19(20)10-28(18,29(21,27)26(32)33)13-35-25-23(31)22-16(4)11-34-24(22)17(5)36-25/h8,12,14-20,22-25,31H,6-7,9-11,13H2,1-5H3,(H,32,33)/t15-,16+,17-,18+,19-,20-,22+,23+,24-,25-,27+,28?,29?/m1/s1
InChIKey
CPZFXHJXJMWOHV-RFDSDKFDSA-N
Compound name
(4R,5R,8R,9S,11R)-2-[[(3R,3aS,4S,5R,7R,7aS)-4-hydroxy-3,7-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyran-5-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

502.29306 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.30034 217.9
[M+Na]+ 525.28228 221.8
[M-H]- 501.28578 224.2
[M+NH4]+ 520.32688 237.5
[M+K]+ 541.25622 218.6
[M+H-H2O]+ 485.29032 218.7
[M+HCOO]- 547.29126 220.3
[M+CH3COO]- 561.30691 242.9
[M+Na-2H]- 523.26773 210.1
[M]+ 502.29251 220.1
[M]- 502.29361 220.1
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.