CID 484402

Chembl3343792

Structural Information

Molecular Formula
C34H48O10
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@@H]([C@H](O4)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C34H48O10/c1-18(2)24-15-23-11-12-28-33(7,8)13-10-14-34(28,9)25(23)16-26(24)43-32-31(42-22(6)38)30(41-21(5)37)29(40-20(4)36)27(44-32)17-39-19(3)35/h15-16,18,27-32H,10-14,17H2,1-9H3/t27-,28+,29-,30+,31-,32-,34-/m1/s1
InChIKey
NSQSSUPXDYCBEF-ATSSJAJLSA-N
Compound name
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]oxy]oxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

616.32477 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.33205 240.2
[M+Na]+ 639.31399 240.6
[M-H]- 615.31749 245.6
[M+NH4]+ 634.35859 246.1
[M+K]+ 655.28793 243.9
[M+H-H2O]+ 599.32203 232.6
[M+HCOO]- 661.32297 242.7
[M+CH3COO]- 675.33862 269.2
[M+Na-2H]- 637.29944 233.3
[M]+ 616.32422 246.5
[M]- 616.32532 246.5
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.