CID 3011640

Chembl391925

Structural Information

Molecular Formula
C36H54O8
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)CCC(=O)O)C)O)OC(=O)C)C
InChI
InChI=1S/C36H54O8/c1-19(2)20(3)10-11-21(4)24-13-14-25-23-12-15-27-34(6,7)32(42)26(44-29(40)17-16-28(38)39)18-35(27,8)30(23)31(41)33(36(24,25)9)43-22(5)37/h14,19,21,24,26-27,31-33,41-42H,3,10-13,15-18H2,1-2,4-9H3,(H,38,39)/t21-,24-,26-,27+,31-,32+,33+,35+,36-/m1/s1
InChIKey
LUIYVQDUVLXANC-DPQHJISKSA-N
Compound name
4-[[(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]oxy]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

614.3819 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.38918 244.2
[M+Na]+ 637.37112 244.4
[M-H]- 613.37462 242.5
[M+NH4]+ 632.41572 254.8
[M+K]+ 653.34506 242.5
[M+H-H2O]+ 597.37916 242.1
[M+HCOO]- 659.38010 241.3
[M+CH3COO]- 673.39575 266.2
[M+Na-2H]- 635.35657 234.1
[M]+ 614.38135 246.0
[M]- 614.38245 246.0
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.