CID 3011629

Chembl510011

Structural Information

Molecular Formula
C38H56O8
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)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C)C
InChI
InChI=1S/C38H56O8/c1-20(2)21(3)13-14-22(4)28-16-17-29-27-15-18-31-36(9,10)34(45-25(7)41)30(43-23(5)39)19-37(31,11)32(27)33(44-24(6)40)35(38(28,29)12)46-26(8)42/h17,20,22,28,30-31,33-35H,3,13-16,18-19H2,1-2,4-12H3/t22-,28-,30-,31+,33-,34+,35+,37+,38-/m1/s1
InChIKey
IYFDAVRIPQXNND-UPQGFQPGSA-N
Compound name
[(2R,3R,5R,10S,11R,12R,13R,17R)-3,11,12-triacetyloxy-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] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

640.3975 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.40478 246.1
[M+Na]+ 663.38672 246.8
[M-H]- 639.39022 248.0
[M+NH4]+ 658.43132 257.5
[M+K]+ 679.36066 246.3
[M+H-H2O]+ 623.39476 243.2
[M+HCOO]- 685.39570 246.3
[M+CH3COO]- 699.41135 276.0
[M+Na-2H]- 661.37217 235.5
[M]+ 640.39695 252.0
[M]- 640.39805 252.0
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.