CID 129908249

(3s,9r,10r,13r,14s,17r)-3-hydroxy-17-[(1r)-6-hydroxy-5-(hydroxymethyl)-1-methyl-hex-4-enyl]-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one

Structural Information

Molecular Formula
C30H48O4
SMILES
C[C@H](CCC=C(CO)CO)[C@H]1CC[C@@]2([C@@]1(CC(=O)[C@@]3(C2CC=C4[C@H]3CC[C@@H](C4(C)C)O)C)C)C
InChI
InChI=1S/C30H48O4/c1-19(8-7-9-20(17-31)18-32)21-14-15-28(4)24-12-10-22-23(11-13-25(33)27(22,2)3)30(24,6)26(34)16-29(21,28)5/h9-10,19,21,23-25,31-33H,7-8,11-18H2,1-6H3/t19-,21-,23-,24?,25+,28+,29-,30+/m1/s1
InChIKey
HCTJHXVHIFNUJY-LDADDXOSSA-N
Compound name
(3S,9R,10R,13R,14S,17R)-3-hydroxy-17-[(2R)-7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

472.35526 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.36254 219.2
[M+Na]+ 495.34448 222.6
[M-H]- 471.34798 218.4
[M+NH4]+ 490.38908 238.0
[M+K]+ 511.31842 215.8
[M+H-H2O]+ 455.35252 214.9
[M+HCOO]- 517.35346 220.1
[M+CH3COO]- 531.36911 236.0
[M+Na-2H]- 493.32993 214.4
[M]+ 472.35471 214.9
[M]- 472.35581 214.9
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.