CID 56926207

Withalongolide k

Structural Information

Molecular Formula
C33H46O10
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]3C[C@@H](C5=C4C(=CC=C5)O)O)C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
InChI
InChI=1S/C33H46O10/c1-15-17(14-41-32-30(39)29(38)28(37)26(13-34)43-32)11-25(42-31(15)40)16(2)21-7-8-22-20-12-24(36)19-5-4-6-23(35)27(19)18(20)9-10-33(21,22)3/h4-6,16,18,20-22,24-26,28-30,32,34-39H,7-14H2,1-3H3/t16-,18-,20+,21+,22-,24-,25+,26+,28+,29-,30+,32+,33+/m0/s1
InChIKey
QYYMGJGFQVRKJA-RMHZGSCISA-N
Compound name
(2R)-2-[(1S)-1-[(6S,8S,9S,13S,14S,17R)-1,6-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[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

602.3091 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.31638 243.5
[M+Na]+ 625.29832 243.2
[M-H]- 601.30182 246.8
[M+NH4]+ 620.34292 245.7
[M+K]+ 641.27226 242.7
[M+H-H2O]+ 585.30636 236.6
[M+HCOO]- 647.30730 236.6
[M+CH3COO]- 661.32295 259.8
[M+Na-2H]- 623.28377 234.5
[M]+ 602.30855 239.0
[M]- 602.30965 239.0
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.