CID 102402815

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

Structural Information

Molecular Formula
C29H46O8
SMILES
CC[C@]1(C[C@@H](O[C@@H]([C@H]1C)O)[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/C29H46O8/c1-6-28(35)14-23(37-24(33)15(28)2)27(5,34)22-8-10-29(36)17-11-19(30)18-12-20(31)21(32)13-25(18,3)16(17)7-9-26(22,29)4/h11,15-16,18,20-24,31-36H,6-10,12-14H2,1-5H3/t15-,16+,18+,20-,21+,22+,23-,24+,25-,26-,27-,28-,29-/m1/s1
InChIKey
AKXMZHOEQJMPAT-VLEQWJEQSA-N
Compound name
(2S,3R,5R,9R,10R,13R,14S,17S)-17-[(1R)-1-[(2R,4R,5S,6S)-4-ethyl-4,6-dihydroxy-5-methyloxan-2-yl]-1-hydroxyethyl]-2,3,14-trihydroxy-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

0
Patents

522.3193 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.32658 225.4
[M+Na]+ 545.30852 228.8
[M-H]- 521.31202 224.9
[M+NH4]+ 540.35312 238.9
[M+K]+ 561.28246 225.8
[M+H-H2O]+ 505.31656 222.3
[M+HCOO]- 567.31750 218.9
[M+CH3COO]- 581.33315 239.7
[M+Na-2H]- 543.29397 224.7
[M]+ 522.31875 219.7
[M]- 522.31985 219.7
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.