CID 119444

Cyasterone

Structural Information

Molecular Formula
C29H44O8
SMILES
C[C@H]1[C@@H]([C@H](OC1=O)C)C[C@H]([C@@](C)([C@H]2CC[C@@]3([C@@]2(CC[C@H]4C3=CC(=O)[C@H]5[C@@]4(C[C@@H]([C@@H](C5)O)O)C)C)O)O)O
InChI
InChI=1S/C29H44O8/c1-14-16(15(2)37-25(14)34)10-24(33)28(5,35)23-7-9-29(36)18-11-20(30)19-12-21(31)22(32)13-26(19,3)17(18)6-8-27(23,29)4/h11,14-17,19,21-24,31-33,35-36H,6-10,12-13H2,1-5H3/t14-,15+,16-,17-,19-,21+,22-,23-,24+,26+,27+,28+,29+/m0/s1
InChIKey
NEFYSBQJYCICOG-YSEUJXISSA-N
Compound name
(3S,4S,5R)-4-[(2R,3R)-2,3-dihydroxy-3-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,5-dimethyloxolan-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

23
References

284
Patents

520.3036 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.31088 223.1
[M+Na]+ 543.29282 226.1
[M-H]- 519.29632 224.4
[M+NH4]+ 538.33742 237.1
[M+K]+ 559.26676 222.9
[M+H-H2O]+ 503.30086 222.2
[M+HCOO]- 565.30180 219.6
[M+CH3COO]- 579.31745 241.2
[M+Na-2H]- 541.27827 219.2
[M]+ 520.30305 219.0
[M]- 520.30415 219.0
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