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

2
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

literature stripe

Patent stripe

patents stripe