CID 30698

Isopropyliden-proscillaridin [german]

Structural Information

Molecular Formula
C33H46O8
SMILES
CC1[C@H](C2C([C@H](O1)O[C@H]3CC[C@@]4(C5CC[C@@]6([C@H](CC[C@@]6(C5CCC4=C3)O)C7=COC(=O)C=C7)C)C)OC(O2)(C)C)O
InChI
InChI=1S/C33H46O8/c1-18-26(35)27-28(41-30(2,3)40-27)29(38-18)39-21-10-13-31(4)20(16-21)7-8-24-23(31)11-14-32(5)22(12-15-33(24,32)36)19-6-9-25(34)37-17-19/h6,9,16-18,21-24,26-29,35-36H,7-8,10-15H2,1-5H3/t18?,21-,22+,23?,24?,26+,27?,28?,29+,31-,32+,33-/m0/s1
InChIKey
DHXYKQBZTQTODL-LJSSCIMDSA-N
Compound name
5-[(3S,10R,13R,14S,17R)-14-hydroxy-3-[[(4S,7R)-7-hydroxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

570.3193 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.32658 230.1
[M+Na]+ 593.30852 235.3
[M-H]- 569.31202 240.5
[M+NH4]+ 588.35312 242.0
[M+K]+ 609.28246 235.0
[M+H-H2O]+ 553.31656 222.8
[M+HCOO]- 615.31750 227.4
[M+CH3COO]- 629.33315 235.3
[M+Na-2H]- 591.29397 226.5
[M]+ 570.31875 229.3
[M]- 570.31985 229.3
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

patents stripe