CID 484409

13-(beta-d-lactopyranosyloxy)-totara-8,11,13-triene

Structural Information

Molecular Formula
C32H50O11
SMILES
CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C)O[C@H]4[C@@H]([C@H](C([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O
InChI
InChI=1S/C32H50O11/c1-15(2)17-11-16-7-8-22-31(3,4)9-6-10-32(22,5)18(16)12-19(17)40-29-27(39)25(37)28(21(14-34)42-29)43-30-26(38)24(36)23(35)20(13-33)41-30/h11-12,15,20-30,33-39H,6-10,13-14H2,1-5H3/t20-,21-,22+,23-,24+,25-,26-,27-,28?,29-,30+,32-/m1/s1
InChIKey
WAXDPNZZYPBWTI-QRARXSFQSA-N
Compound name
(2S,3R,4S,5S,6R)-2-[(2R,4R,5R,6S)-6-[[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

610.3353 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.34258 248.2
[M+Na]+ 633.32452 247.8
[M-H]- 609.32802 249.1
[M+NH4]+ 628.36912 248.9
[M+K]+ 649.29846 249.7
[M+H-H2O]+ 593.33256 240.3
[M+HCOO]- 655.33350 239.7
[M+CH3COO]- 669.34915 260.2
[M+Na-2H]- 631.30997 262.2
[M]+ 610.33475 244.6
[M]- 610.33585 244.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.