CID 14693881

(3s,4s)-4-[(2r,3r)-2,3-dihydroxy-3-[(2s,3r,5s,9r,10r,13r,14s,17s)-2,3,5,14-tetrahydroxy-10,13-dimethyl-6-oxo-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butyl]-3-methyloxolan-2-one

Structural Information

Molecular Formula
C28H42O9
SMILES
C[C@H]1[C@@H](COC1=O)C[C@H]([C@@](C)([C@H]2CC[C@@]3([C@@]2(CC[C@H]4C3=CC(=O)[C@]5([C@@]4(C[C@@H]([C@@H](C5)O)O)C)O)C)O)O)O
InChI
InChI=1S/C28H42O9/c1-14-15(13-37-23(14)33)9-21(31)26(4,34)20-6-8-27(35)17-10-22(32)28(36)12-19(30)18(29)11-25(28,3)16(17)5-7-24(20,27)2/h10,14-16,18-21,29-31,34-36H,5-9,11-13H2,1-4H3/t14-,15+,16-,18-,19+,20-,21+,24+,25+,26+,27+,28+/m0/s1
InChIKey
AJPNSKWVBMZHRH-HDWGAXEUSA-N
Compound name
(3S,4S)-4-[(2R,3R)-2,3-dihydroxy-3-[(2S,3R,5S,9R,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-10,13-dimethyl-6-oxo-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butyl]-3-methyloxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

522.2829 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.29018 221.5
[M+Na]+ 545.27212 224.8
[M-H]- 521.27562 221.5
[M+NH4]+ 540.31672 236.4
[M+K]+ 561.24606 222.1
[M+H-H2O]+ 505.28016 221.3
[M+HCOO]- 567.28110 217.0
[M+CH3COO]- 581.29675 237.4
[M+Na-2H]- 543.25757 220.6
[M]+ 522.28235 217.6
[M]- 522.28345 217.6
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