CID 510406

(3br,4r,6ar)-3a-[({6-deoxy-4-o-methyl-3-o-[(octyloxy)carbonyl]-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
C35H54O10
SMILES
CCCCCCCCOC(=O)O[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/C35H54O10/c1-7-8-9-10-11-12-15-42-32(40)45-29-27(37)30(44-22(5)28(29)41-6)43-19-34-23-16-25(20(2)3)35(34,31(38)39)33(17-23,18-36)24-14-13-21(4)26(24)34/h16,18,20-24,26-30,37H,7-15,17,19H2,1-6H3,(H,38,39)/t21-,22-,23?,24-,26-,27+,28-,29+,30-,33?,34?,35?/m1/s1
InChIKey
MITMGLDLJYNYRU-VVOBVVPYSA-N
Compound name
(3R,4R,7R)-8-formyl-2-[[(2R,3S,4S,5R,6R)-3-hydroxy-5-methoxy-6-methyl-4-octoxycarbonyloxyoxan-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

634.3717 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.37898 247.5
[M+Na]+ 657.36092 247.9
[M-H]- 633.36442 251.4
[M+NH4]+ 652.40552 261.9
[M+K]+ 673.33486 246.5
[M+H-H2O]+ 617.36896 249.0
[M+HCOO]- 679.36990 251.6
[M+CH3COO]- 693.38555 264.6
[M+Na-2H]- 655.34637 238.7
[M]+ 634.37115 257.7
[M]- 634.37225 257.7
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.