CID 58328

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Structural Information

Molecular Formula
C30H44O10
SMILES
CC1[C@@H](C(C([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)C[C@H]4C5(C3[C@@H](C[C@]6([C@@]5(CC[C@@H]6C7=CC(=O)OC7)O)C)O)O4)C)O)OC)O
InChI
InChI=1S/C30H44O10/c1-14-22(33)24(36-4)23(34)26(38-14)39-17-5-7-27(2)16(10-17)11-20-30(40-20)25(27)19(31)12-28(3)18(6-8-29(28,30)35)15-9-21(32)37-13-15/h9,14,16-20,22-26,31,33-35H,5-8,10-13H2,1-4H3/t14?,16-,17-,18+,19+,20-,22-,23?,24?,25?,26-,27-,28+,29+,30?/m0/s1
InChIKey
IIOXRDOIXIALNS-RJDNUYDTSA-N
Compound name
3-[(3S,5S,7S,10S,12R,14R,15R,18R)-7-[(2R,5S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-12,18-dihydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-15-yl]-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

564.29346 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.30074 215.6
[M+Na]+ 587.28268 220.6
[M-H]- 563.28618 223.5
[M+NH4]+ 582.32728 223.2
[M+K]+ 603.25662 222.0
[M+H-H2O]+ 547.29072 214.2
[M+HCOO]- 609.29166 208.9
[M+CH3COO]- 623.30731 220.5
[M+Na-2H]- 585.26813 213.8
[M]+ 564.29291 219.0
[M]- 564.29401 219.0
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.