CID 56926295

Withalongolide n

Structural Information

Molecular Formula
C33H48O10
SMILES
CC1=C(C[C@@H](OC1=O)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC(=O)C5=C4CC[C@H](C5)O)C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
InChI
InChI=1S/C33H48O10/c1-15-17(14-41-32-30(39)29(38)28(37)27(13-34)43-32)10-26(42-31(15)40)16(2)23-6-7-24-21-12-25(36)22-11-18(35)4-5-19(22)20(21)8-9-33(23,24)3/h16,18,20-21,23-24,26-30,32,34-35,37-39H,4-14H2,1-3H3/t16-,18+,20+,21+,23+,24-,26+,27+,28+,29-,30+,32+,33+/m0/s1
InChIKey
GCUKFNAJZUUBSQ-HCGFFNIQSA-N
Compound name
(2R)-2-[(1S)-1-[(3R,8S,9S,13S,14S,17R)-3-hydroxy-13-methyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-methyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

604.32477 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.33205 243.3
[M+Na]+ 627.31399 242.0
[M-H]- 603.31749 246.9
[M+NH4]+ 622.35859 245.8
[M+K]+ 643.28793 241.3
[M+H-H2O]+ 587.32203 236.7
[M+HCOO]- 649.32297 235.1
[M+CH3COO]- 663.33862 261.9
[M+Na-2H]- 625.29944 233.1
[M]+ 604.32422 237.0
[M]- 604.32532 237.0
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.