CID 171119622

Clathroid b

Structural Information

Molecular Formula
C21H28O4
SMILES
CC(=O)[C@H]1C[C@H]([C@@H]2[C@@]1([C@@H](C[C@H]3[C@H]2C=CC4=CC(=O)CC[C@]34C)O)C)O
InChI
InChI=1S/C21H28O4/c1-11(22)15-9-17(24)19-14-5-4-12-8-13(23)6-7-20(12,2)16(14)10-18(25)21(15,19)3/h4-5,8,14-19,24-25H,6-7,9-10H2,1-3H3/t14-,15-,16+,17-,18-,19-,20+,21+/m1/s1
InChIKey
YKHUQPRVWWUXTL-FKGJNOFZSA-N
Compound name
(8R,9S,10R,12R,13S,14S,15R,17S)-17-acetyl-12,15-dihydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.19876 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.20604 182.5
[M+Na]+ 367.18798 189.1
[M-H]- 343.19148 185.0
[M+NH4]+ 362.23258 203.6
[M+K]+ 383.16192 183.6
[M+H-H2O]+ 327.19602 177.7
[M+HCOO]- 389.19696 190.8
[M+CH3COO]- 403.21261 212.0
[M+Na-2H]- 365.17343 181.6
[M]+ 344.19821 178.1
[M]- 344.19931 178.1
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

No patent data available for this compound.