CID 3011635

Chembl510890

Structural Information

Molecular Formula
C39H54O6
SMILES
C[C@H](CCC(=C)C(C)C)[C@H]1CC=C2[C@@]1([C@H]([C@@H](C3=C2CC[C@@H]4[C@@]3(C[C@H]([C@@H](C4(C)C)O)OC(=O)C5=CC=CC=C5)C)O)OC(=O)C)C
InChI
InChI=1S/C39H54O6/c1-22(2)23(3)15-16-24(4)28-18-19-29-27-17-20-31-37(6,7)34(42)30(45-36(43)26-13-11-10-12-14-26)21-38(31,8)32(27)33(41)35(39(28,29)9)44-25(5)40/h10-14,19,22,24,28,30-31,33-35,41-42H,3,15-18,20-21H2,1-2,4-9H3/t24-,28-,30-,31+,33-,34+,35+,38+,39-/m1/s1
InChIKey
ZLJJACCNEJBEKH-TUIWFNOGSA-N
Compound name
[(2R,3R,5R,10S,11R,12R,13R,17R)-12-acetyloxy-3,11-dihydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-2-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

618.392 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.39928 251.4
[M+Na]+ 641.38122 252.1
[M-H]- 617.38472 254.3
[M+NH4]+ 636.42582 262.0
[M+K]+ 657.35516 248.3
[M+H-H2O]+ 601.38926 244.9
[M+HCOO]- 663.39020 250.6
[M+CH3COO]- 677.40585 268.0
[M+Na-2H]- 639.36667 240.9
[M]+ 618.39145 251.1
[M]- 618.39255 251.1
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

patents stripe