CID 90471164

250720-29-7

Structural Information

Molecular Formula
C34H48O10
SMILES
CC(C)[C@]1([C@@]([C@H]([C@@H]([C@H](O1)CO)OC(=O)C)OC(=O)C)(C2=CC3=C(C=C2)[C@]4(CCCC([C@@H]4CC3)(C)C)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C34H48O10/c1-19(2)34(43-23(6)39)33(42-22(5)38,30(41-21(4)37)29(40-20(3)36)27(18-35)44-34)25-12-13-26-24(17-25)11-14-28-31(7,8)15-10-16-32(26,28)9/h12-13,17,19,27-30,35H,10-11,14-16,18H2,1-9H3/t27-,28+,29-,30+,32-,33+,34+/m1/s1
InChIKey
NBYAUVNOQJUIOK-SKRKWXLHSA-N
Compound name
[(2R,3R,4S,5S,6R)-4,5,6-triacetyloxy-5-[(4bS,8aS)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]-2-(hydroxymethyl)-6-propan-2-yloxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

616.32477 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.33205 236.0
[M+Na]+ 639.31399 237.8
[M-H]- 615.31749 240.3
[M+NH4]+ 634.35859 245.3
[M+K]+ 655.28793 241.3
[M+H-H2O]+ 599.32203 230.2
[M+HCOO]- 661.32297 237.1
[M+CH3COO]- 675.33862 264.7
[M+Na-2H]- 637.29944 232.9
[M]+ 616.32422 241.7
[M]- 616.32532 241.7
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.