CID 101935917

(2s,3r,5r,9r,10r,11r,13r,14s,17s)-2,3,11,14-tetrahydroxy-17-[(1r)-1-hydroxy-1-[(2r,3r)-3-(3-hydroxy-3-methylbutan-2-yl)oxiran-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-6-one

Structural Information

Molecular Formula
C28H44O8
SMILES
CC([C@@H]1[C@@H](O1)[C@@](C)([C@H]2CC[C@@]3([C@@]2(C[C@H]([C@H]4C3=CC(=O)[C@H]5[C@@]4(C[C@@H]([C@@H](C5)O)O)C)O)C)O)O)C(C)(C)O
InChI
InChI=1S/C28H44O8/c1-13(24(2,3)33)22-23(36-22)27(6,34)20-7-8-28(35)15-10-16(29)14-9-17(30)18(31)11-25(14,4)21(15)19(32)12-26(20,28)5/h10,13-14,17-23,30-35H,7-9,11-12H2,1-6H3/t13?,14-,17+,18-,19+,20-,21+,22+,23+,25-,26+,27+,28+/m0/s1
InChIKey
XBKREFDHEBPCKQ-CUHMKKOTSA-N
Compound name
(2S,3R,5R,9R,10R,11R,13R,14S,17S)-2,3,11,14-tetrahydroxy-17-[(1R)-1-hydroxy-1-[(2R,3R)-3-(3-hydroxy-3-methylbutan-2-yl)oxiran-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

508.30362 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.31090 212.2
[M+Na]+ 531.29284 216.5
[M-H]- 507.29634 212.6
[M+NH4]+ 526.33744 219.9
[M+K]+ 547.26678 215.0
[M+H-H2O]+ 491.30088 213.2
[M+HCOO]- 553.30182 205.6
[M+CH3COO]- 567.31747 238.8
[M+Na-2H]- 529.27829 213.7
[M]+ 508.30307 213.1
[M]- 508.30417 213.1
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

patents stripe