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
1
Annotation Hits

0
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]+ 537.305776 224.3
[M+Na]+ 559.287718 227.1
[M-H]- 535.291224 228.8
[M+NH4]+ 554.332323 237.5
[M+K]+ 575.261658 224.9
[M+H-H2O]+ 519.295760 220.4
[M+HCOO]- 581.296701 219.4
[M+CH3COO]- 595.312351 228.1
[M+Na-2H]- 557.273166 220.3
[M]+ 536.29795142 218.4
[M]- 536.29904858 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

literature stripe

Patent stripe

No patent data available for this compound.