CID 163152924

2-[(2s,5s)-5-[(2r,5s)-5-[(2r,4as,6r,8ar)-2-[(2s,5s)-5-(3-hydroxyprop-1-en-2-yl)-2-methyloxolan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2h-pyrano[3,2-b]pyran-6-yl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]propan-2-ol

Structural Information

Molecular Formula
C30H50O7
SMILES
C[C@]1(CC[C@H](O1)C(=C)CO)[C@H]2CC[C@]3([C@H](O2)CC[C@@H](O3)[C@@]4(CC[C@@H](O4)[C@@]5(CC[C@H](O5)C(C)(C)O)C)C)C
InChI
InChI=1S/C30H50O7/c1-19(18-31)20-10-14-27(4,34-20)23-12-16-28(5)22(33-23)8-9-24(36-28)29(6)17-13-25(37-29)30(7)15-11-21(35-30)26(2,3)32/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21-,22+,23+,24+,25+,27-,28-,29-,30-/m0/s1
InChIKey
OATMREKGJIUZAU-LHRQLGMFSA-N
Compound name
2-[(2S,5S)-5-[(2R,5S)-5-[(2R,4aS,6R,8aR)-2-[(2S,5S)-5-(3-hydroxyprop-1-en-2-yl)-2-methyloxolan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

522.35565 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.36293 217.4
[M+Na]+ 545.34487 218.1
[M-H]- 521.34837 228.3
[M+NH4]+ 540.38947 228.6
[M+K]+ 561.31881 220.4
[M+H-H2O]+ 505.35291 218.1
[M+HCOO]- 567.35385 216.5
[M+CH3COO]- 581.36950 240.8
[M+Na-2H]- 543.33032 213.8
[M]+ 522.35510 215.0
[M]- 522.35620 215.0
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.