CID 511844

[(3ar,4r,6r,7s,7as)-7-hydroxy-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3ah-[1,3]dioxolo[4,5-c]pyran-6-yl]oxymethyl-formyl-isopropyl-methyl-[?]carboxylic acid

Structural Information

Molecular Formula
C29H42O8
SMILES
C[C@@H]1CCC2C1C[C@@]3(C4C[C@]2([C@]3(C(=C4)C(C)C)C(=O)O)C=O)CO[C@H]5[C@H]([C@H]6[C@@H]([C@H](O5)C)OC(O6)(C)C)O
InChI
InChI=1S/C29H42O8/c1-14(2)20-9-17-10-27(12-30)19-8-7-15(3)18(19)11-28(17,29(20,27)25(32)33)13-34-24-21(31)23-22(16(4)35-24)36-26(5,6)37-23/h9,12,14-19,21-24,31H,7-8,10-11,13H2,1-6H3,(H,32,33)/t15-,16-,17?,18?,19?,21+,22-,23+,24-,27+,28+,29+/m1/s1
InChIKey
BPVNJNBTESVCGD-CTXPPGPFSA-N
Compound name
(1R,2S,5R,9S)-2-[[(3aR,4R,6R,7S,7aS)-7-hydroxy-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

1
References

0
Patents

518.28796 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.29524 215.8
[M+Na]+ 541.27718 221.0
[M-H]- 517.28068 222.7
[M+NH4]+ 536.32178 235.3
[M+K]+ 557.25112 219.3
[M+H-H2O]+ 501.28522 217.8
[M+HCOO]- 563.28616 217.4
[M+CH3COO]- 577.30181 245.3
[M+Na-2H]- 539.26263 210.9
[M]+ 518.28741 220.8
[M]- 518.28851 220.8
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.