CID 510410

(3br,4r,6ar)-3a-{[(6-deoxy-3-o-hexyl-4-o-methyl-b-d-altropyranosyl)oxy]methyl}-7-formyl-1-isopropyl-4-methyl-3,3a,3b,4,5,6,6a,7-octahydro-7ah-3,7-methanocyclopenta[a]pentalene-7a-carboxylic acid

Structural Information

Molecular Formula
C32H50O8
SMILES
CCCCCCO[C@H]1[C@@H]([C@@H](O[C@@H]([C@H]1OC)C)OCC23[C@@H]4[C@@H](CC[C@H]4C5(C2(C(=CC3C5)C(C)C)C(=O)O)C=O)C)O
InChI
InChI=1S/C32H50O8/c1-7-8-9-10-13-38-27-25(34)28(40-20(5)26(27)37-6)39-17-31-21-14-23(18(2)3)32(31,29(35)36)30(15-21,16-33)22-12-11-19(4)24(22)31/h14,16,18-22,24-28,34H,7-13,15,17H2,1-6H3,(H,35,36)/t19-,20-,21?,22-,24-,25+,26-,27+,28-,30?,31?,32?/m1/s1
InChIKey
WDSFAPQQJIILIF-WMEQSXMHSA-N
Compound name
(3R,4R,7R)-8-formyl-2-[[(2R,3S,4S,5R,6R)-4-hexoxy-3-hydroxy-5-methoxy-6-methyloxan-2-yl]oxymethyl]-4-methyl-12-propan-2-yltetracyclo[6.4.0.02,10.03,7]dodec-11-ene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

562.3506 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.35788 233.4
[M+Na]+ 585.33982 236.0
[M-H]- 561.34332 238.0
[M+NH4]+ 580.38442 251.1
[M+K]+ 601.31376 232.9
[M+H-H2O]+ 545.34786 234.2
[M+HCOO]- 607.34880 239.2
[M+CH3COO]- 621.36445 253.3
[M+Na-2H]- 583.32527 225.2
[M]+ 562.35005 241.2
[M]- 562.35115 241.2
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.