CID 45050638

Mansonin acetate

Structural Information

Molecular Formula
C33H48O11
SMILES
CC1[C@H](C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C=O)OC)OC)OC(=O)C
InChI
InChI=1S/C33H48O11/c1-18-26(43-19(2)35)27(39-4)28(40-5)29(42-18)44-21-6-11-31(17-34)23-7-10-30(3)22(20-14-25(36)41-16-20)9-13-33(30,38)24(23)8-12-32(31,37)15-21/h14,17-18,21-24,26-29,37-38H,6-13,15-16H2,1-5H3/t18?,21?,22?,23?,24?,26-,27?,28?,29?,30?,31?,32?,33?/m1/s1
InChIKey
CPMCFEFLJDDPET-HBEICTFKSA-N
Compound name
[(3R)-6-[[10-formyl-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dimethoxy-2-methyloxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

620.31964 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.32692 236.8
[M+Na]+ 643.30886 238.1
[M-H]- 619.31236 243.9
[M+NH4]+ 638.35346 247.8
[M+K]+ 659.28280 239.0
[M+H-H2O]+ 603.31690 232.3
[M+HCOO]- 665.31784 234.4
[M+CH3COO]- 679.33349 260.9
[M+Na-2H]- 641.29431 232.6
[M]+ 620.31909 237.4
[M]- 620.32019 237.4
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.