CID 3011641

Chembl449147

Structural Information

Molecular Formula
C37H56O8
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)CCC(=O)OC)O)C)O)OC(=O)C)C
InChI
InChI=1S/C37H56O8/c1-20(2)21(3)11-12-22(4)25-14-15-26-24-13-16-28-35(6,7)33(45-30(41)18-17-29(40)43-10)27(39)19-36(28,8)31(24)32(42)34(37(25,26)9)44-23(5)38/h15,20,22,25,27-28,32-34,39,42H,3,11-14,16-19H2,1-2,4-10H3/t22-,25-,27-,28+,32-,33+,34+,36+,37-/m1/s1
InChIKey
IYXWLMDHNIOQRT-KFQADAJUSA-N
Compound name
4-O-[(2R,3R,5R,10S,11R,12R,13R,17R)-12-acetyloxy-2,11-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-3-yl] 1-O-methyl butanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

628.3975 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.40478 247.6
[M+Na]+ 651.38672 247.8
[M-H]- 627.39022 247.0
[M+NH4]+ 646.43132 258.3
[M+K]+ 667.36066 246.3
[M+H-H2O]+ 611.39476 244.9
[M+HCOO]- 673.39570 245.9
[M+CH3COO]- 687.41135 270.1
[M+Na-2H]- 649.37217 237.4
[M]+ 628.39695 251.2
[M]- 628.39805 251.2
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.