CID 15920458

Schembl26641778

Structural Information

Molecular Formula
C45H76O7
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](CCC(C)(C)O)[C@@H](C)[C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O
InChI
InChI=1S/C45H76O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-41(49)52-40(25-26-42(3,4)50)32(2)33-24-28-45(51)35-29-37(46)36-30-38(47)39(48)31-43(36,5)34(35)23-27-44(33,45)6/h14-15,29,32-34,36,38-40,47-48,50-51H,7-13,16-28,30-31H2,1-6H3/b15-14-/t32-,33+,34-,36-,38+,39-,40+,43+,44+,45+/m0/s1
InChIKey
CSCSWGQDAZVHET-SHNXWVHJSA-N
Compound name
[(2S,3R)-6-hydroxy-6-methyl-2-[(2S,3R,5R,9R,10R,13R,14S,17R)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-yl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

728.5591 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 729.56638 284.4
[M+Na]+ 751.54832 278.6
[M-H]- 727.55182 278.1
[M+NH4]+ 746.59292 289.2
[M+K]+ 767.52226 272.8
[M+H-H2O]+ 711.55636 280.0
[M+HCOO]- 773.55730 276.4
[M+CH3COO]- 787.57295 282.2
[M+Na-2H]- 749.53377 274.0
[M]+ 728.55855 285.2
[M]- 728.55965 285.2
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