CID 101680033

1-[(3r,5r,8s,9s,10s,11s,13r,14s,17s)-3,11-dihydroxy-13-(hydroxymethyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone

Structural Information

Molecular Formula
C21H34O5
SMILES
C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)CO)O)O
InChI
InChI=1S/C21H34O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h12-17,19,22-25H,2-11H2,1H3/t12-,13-,14+,15+,16-,17+,19-,20+,21-/m1/s1
InChIKey
HCCUWLZXNRCUSV-RXKIGOLRSA-N
Compound name
1-[(3R,5R,8S,9S,10S,11S,13R,14S,17S)-3,11-dihydroxy-13-(hydroxymethyl)-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.24063 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.24791 190.5
[M+Na]+ 389.22985 193.0
[M-H]- 365.23335 188.8
[M+NH4]+ 384.27445 208.7
[M+K]+ 405.20379 187.5
[M+H-H2O]+ 349.23789 186.2
[M+HCOO]- 411.23883 192.7
[M+CH3COO]- 425.25448 210.3
[M+Na-2H]- 387.21530 187.9
[M]+ 366.24008 181.6
[M]- 366.24118 181.6
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.