CID 19880

Peripalloside

Structural Information

Molecular Formula
C29H44O9
SMILES
CC1[C@H](C(C([C@@H](O1)O[C@H]2CC[C@@]3(C4CC[C@@]5([C@H](CC[C@@]5(C4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C)O)O)O
InChI
InChI=1S/C29H44O9/c1-15-22(31)23(32)24(33)25(37-15)38-17-4-8-26(2)19-5-9-27(3)18(16-12-21(30)36-14-16)7-11-29(27,35)20(19)6-10-28(26,34)13-17/h12,15,17-20,22-25,31-35H,4-11,13-14H2,1-3H3/t15?,17-,18+,19?,20?,22+,23?,24?,25-,26+,27+,28-,29-/m0/s1
InChIKey
RAWRNCRYFFPACC-DETBBISXSA-N
Compound name
3-[(3S,5S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-3-[(2R,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

0
Patents

536.2985 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.30578 224.3
[M+Na]+ 559.28772 227.1
[M-H]- 535.29122 228.8
[M+NH4]+ 554.33232 237.5
[M+K]+ 575.26166 224.9
[M+H-H2O]+ 519.29576 220.4
[M+HCOO]- 581.29670 219.4
[M+CH3COO]- 595.31235 228.1
[M+Na-2H]- 557.27317 220.3
[M]+ 536.29795 218.4
[M]- 536.29905 218.4
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.