CID 171117808

Niuxixinsterone b

Structural Information

Molecular Formula
C33H46O8
SMILES
C[C@]12CC[C@@H](C1=CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]5([C@H](O[C@H](O5)C6=CC=C(O6)CO)CCC(C)(C)O)C
InChI
InChI=1S/C33H46O8/c1-30(2,38)12-11-28-33(5,41-29(40-28)27-9-6-18(17-34)39-27)21-10-13-31(3)19(21)7-8-20-22(31)14-24(35)23-15-25(36)26(37)16-32(20,23)4/h6-7,9,14,20-21,23,25-26,28-29,34,36-38H,8,10-13,15-17H2,1-5H3/t20-,21-,23-,25+,26-,28+,29+,31-,32+,33+/m0/s1
InChIKey
GXMDSNXEHBYBSF-ZGFJTEIESA-N
Compound name
(2S,3R,5R,9R,10R,14S,17S)-2,3-dihydroxy-17-[(2R,4R,5R)-5-(3-hydroxy-3-methylbutyl)-2-[5-(hydroxymethyl)furan-2-yl]-4-methyl-1,3-dioxolan-4-yl]-10,14-dimethyl-1,2,3,4,5,9,11,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

570.3193 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.32658 233.1
[M+Na]+ 593.30852 237.1
[M-H]- 569.31202 241.1
[M+NH4]+ 588.35312 244.7
[M+K]+ 609.28246 235.4
[M+H-H2O]+ 553.31656 232.0
[M+HCOO]- 615.31750 232.7
[M+CH3COO]- 629.33315 250.3
[M+Na-2H]- 591.29397 229.1
[M]+ 570.31875 234.2
[M]- 570.31985 234.2
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.