CID 134816526

[(3s,5s,8s,9s,10s,11s,12s,13s,14r,17s)-17-acetyl-3,8,14-trihydroxy-10,13-dimethyl-12-[(e)-2-methylbut-2-enoyl]oxy-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-11-yl] (e)-2-methylbut-2-enoate

Structural Information

Molecular Formula
C31H46O8
SMILES
C/C=C(\C)/C(=O)O[C@H]1[C@@H]2[C@]3(CC[C@@H](C[C@@H]3CC[C@]2([C@]4(CC[C@@H]([C@]4([C@@H]1OC(=O)/C(=C/C)/C)C)C(=O)C)O)O)O)C
InChI
InChI=1S/C31H46O8/c1-8-17(3)26(34)38-23-24-28(6)13-11-21(33)16-20(28)10-14-30(24,36)31(37)15-12-22(19(5)32)29(31,7)25(23)39-27(35)18(4)9-2/h8-9,20-25,33,36-37H,10-16H2,1-7H3/b17-8+,18-9+/t20-,21-,22+,23-,24+,25+,28-,29-,30-,31+/m0/s1
InChIKey
DJDRYBHMVBSYTK-GMWCVYLSSA-N
Compound name
[(3S,5S,8S,9S,10S,11S,12S,13S,14R,17S)-17-acetyl-3,8,14-trihydroxy-10,13-dimethyl-12-[(E)-2-methylbut-2-enoyl]oxy-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl] (E)-2-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

546.3193 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.32658 227.1
[M+Na]+ 569.30852 228.4
[M-H]- 545.31202 225.3
[M+NH4]+ 564.35312 242.1
[M+K]+ 585.28246 225.6
[M+H-H2O]+ 529.31656 225.6
[M+HCOO]- 591.31750 224.3
[M+CH3COO]- 605.33315 247.5
[M+Na-2H]- 567.29397 220.9
[M]+ 546.31875 224.2
[M]- 546.31985 224.2
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

No patent data available for this compound.