CID 477019

178970-36-0

Structural Information

Molecular Formula
C29H42O7
SMILES
C[C@@H]1CC[C@@H]2[C@@H]1C[C@@]3([C@@H]4C[C@]2([C@]3(C(=C4)C(C)C)C(=O)O)C=O)CO[C@H]5C[C@H]6[C@@H]([C@H](O5)C)OC(O6)(C)C
InChI
InChI=1S/C29H42O7/c1-15(2)21-9-18-11-27(13-30)20-8-7-16(3)19(20)12-28(18,29(21,27)25(31)32)14-33-23-10-22-24(17(4)34-23)36-26(5,6)35-22/h9,13,15-20,22-24H,7-8,10-12,14H2,1-6H3,(H,31,32)/t16-,17-,18+,19-,20-,22+,23-,24-,27+,28+,29+/m1/s1
InChIKey
YIJXUKFDZCRZIC-PUEHRTJOSA-N
Compound name
(1R,2S,4R,5R,8R,9S,11R)-2-[[(3aR,4R,6R,7aS)-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-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

8
References

0
Patents

502.29306 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.30034 214.1
[M+Na]+ 525.28228 219.3
[M-H]- 501.28578 222.0
[M+NH4]+ 520.32688 234.7
[M+K]+ 541.25622 217.3
[M+H-H2O]+ 485.29032 215.0
[M+HCOO]- 547.29126 217.2
[M+CH3COO]- 561.30691 221.7
[M+Na-2H]- 523.26773 208.9
[M]+ 502.29251 218.6
[M]- 502.29361 218.6
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.