CID 155925976

(2z)-2-[(3r,4s,5s,6r,7r,8s,9s,10r,13r,14s,16s)-16-acetyloxy-3,6,7-trihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1h-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid

Structural Information

Molecular Formula
C31H48O7
SMILES
C[C@@H]1[C@@H](CC[C@]2([C@H]1[C@H]([C@@H]([C@]3([C@H]2CC[C@@H]\4[C@@]3(C[C@@H](/C4=C(/CCC=C(C)C)\C(=O)O)OC(=O)C)C)C)O)O)C)O
InChI
InChI=1S/C31H48O7/c1-16(2)9-8-10-19(28(36)37)24-20-11-12-23-29(5)14-13-21(33)17(3)25(29)26(34)27(35)31(23,7)30(20,6)15-22(24)38-18(4)32/h9,17,20-23,25-27,33-35H,8,10-15H2,1-7H3,(H,36,37)/b24-19-/t17-,20+,21-,22+,23+,25-,26-,27+,29-,30+,31-/m1/s1
InChIKey
QXLOOBQIYRMRDB-XRNAGEJKSA-N
Compound name
(2Z)-2-[(3R,4S,5S,6R,7R,8S,9S,10R,13R,14S,16S)-16-acetyloxy-3,6,7-trihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

532.34 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.34728 227.2
[M+Na]+ 555.32922 228.6
[M-H]- 531.33272 224.5
[M+NH4]+ 550.37382 240.9
[M+K]+ 571.30316 224.3
[M+H-H2O]+ 515.33726 225.5
[M+HCOO]- 577.33820 223.4
[M+CH3COO]- 591.35385 247.0
[M+Na-2H]- 553.31467 218.4
[M]+ 532.33945 222.5
[M]- 532.34055 222.5
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.