CID 163115931

(2r,3s,6r)-2-[(e)-3-[(2r,4as,6r,8ar)-4a-methyl-2-[(2s,5s)-2-methyl-5-prop-1-en-2-yloxolan-2-yl]-3,4,6,7,8,8a-hexahydro-2h-pyrano[3,2-b]pyran-6-yl]but-2-enyl]-6-(2-hydroxypropan-2-yl)-3-methyloxan-3-ol

Structural Information

Molecular Formula
C30H50O6
SMILES
CC(=C)[C@@H]1CC[C@@](O1)(C)[C@H]2CC[C@]3([C@H](O2)CC[C@@H](O3)/C(=C/C[C@@H]4[C@@](CC[C@@H](O4)C(C)(C)O)(C)O)/C)C
InChI
InChI=1S/C30H50O6/c1-19(2)21-13-17-29(7,35-21)26-15-18-30(8)25(34-26)12-10-22(36-30)20(3)9-11-24-28(6,32)16-14-23(33-24)27(4,5)31/h9,21-26,31-32H,1,10-18H2,2-8H3/b20-9+/t21-,22+,23+,24+,25+,26+,28-,29-,30-/m0/s1
InChIKey
YRZUSVWWYOBXCR-SNBIQRQSSA-N
Compound name
(2R,3S,6R)-2-[(E)-3-[(2R,4aS,6R,8aR)-4a-methyl-2-[(2S,5S)-2-methyl-5-prop-1-en-2-yloxolan-2-yl]-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]but-2-enyl]-6-(2-hydroxypropan-2-yl)-3-methyloxan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

506.36075 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.36803 223.3
[M+Na]+ 529.34997 222.9
[M-H]- 505.35347 230.2
[M+NH4]+ 524.39457 231.4
[M+K]+ 545.32391 224.2
[M+H-H2O]+ 489.35801 219.3
[M+HCOO]- 551.35895 220.6
[M+CH3COO]- 565.37460 241.9
[M+Na-2H]- 527.33542 219.5
[M]+ 506.36020 218.8
[M]- 506.36130 218.8
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.