CID 510398

(3br,4r,6ar)-3a-{[(6-deoxy-4-o-methyl-3-o-octanoyl-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
C34H52O9
SMILES
CCCCCCCC(=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/C34H52O9/c1-7-8-9-10-11-12-25(36)43-29-27(37)30(42-21(5)28(29)40-6)41-18-33-22-15-24(19(2)3)34(33,31(38)39)32(16-22,17-35)23-14-13-20(4)26(23)33/h15,17,19-23,26-30,37H,7-14,16,18H2,1-6H3,(H,38,39)/t20-,21-,22?,23-,26-,27+,28-,29+,30-,32?,33?,34?/m1/s1
InChIKey
PROUQWPWZMINMN-YCBMHMTASA-N
Compound name
(3R,4R,7R)-8-formyl-2-[[(2R,3S,4S,5R,6R)-3-hydroxy-5-methoxy-6-methyl-4-octanoyloxyoxan-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

604.36115 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.36843 242.2
[M+Na]+ 627.35037 243.5
[M-H]- 603.35387 246.5
[M+NH4]+ 622.39497 258.0
[M+K]+ 643.32431 241.2
[M+H-H2O]+ 587.35841 243.7
[M+HCOO]- 649.35935 246.6
[M+CH3COO]- 663.37500 260.5
[M+Na-2H]- 625.33582 233.1
[M]+ 604.36060 250.8
[M]- 604.36170 250.8
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.