CID 510399

(3br,4r,6ar)-3a-{[(3-o-decanoyl-6-deoxy-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
C36H56O9
SMILES
CCCCCCCCCC(=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/C36H56O9/c1-7-8-9-10-11-12-13-14-27(38)45-31-29(39)32(44-23(5)30(31)42-6)43-20-35-24-17-26(21(2)3)36(35,33(40)41)34(18-24,19-37)25-16-15-22(4)28(25)35/h17,19,21-25,28-32,39H,7-16,18,20H2,1-6H3,(H,40,41)/t22-,23-,24?,25-,28-,29+,30-,31+,32-,34?,35?,36?/m1/s1
InChIKey
PEPZREMZULNTJS-QJLWKSPWSA-N
Compound name
(3R,4R,7R)-2-[[(2R,3S,4S,5R,6R)-4-decanoyloxy-3-hydroxy-5-methoxy-6-methyloxan-2-yl]oxymethyl]-8-formyl-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

632.39246 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.39974 250.2
[M+Na]+ 655.38168 250.5
[M-H]- 631.38518 254.0
[M+NH4]+ 650.42628 264.8
[M+K]+ 671.35562 248.0
[M+H-H2O]+ 615.38972 251.4
[M+HCOO]- 677.39066 253.9
[M+CH3COO]- 691.40631 265.7
[M+Na-2H]- 653.36713 240.2
[M]+ 632.39191 259.3
[M]- 632.39301 259.3
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.