CID 129907217

(10r,13s,14s,17s)-4,4,10,13,14-pentamethyl-17-[(3r,4s)-3,4,5-trihydroxy-1,5-dimethyl-hexyl]-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

Structural Information

Molecular Formula
C30H50O4
SMILES
CC(C[C@H]([C@@H](C(C)(C)O)O)O)[C@@H]1CC[C@]2([C@]1(CCC3C2=CCC4[C@@]3(CCC(=O)C4(C)C)C)C)C
InChI
InChI=1S/C30H50O4/c1-18(17-22(31)25(33)27(4,5)34)19-11-15-30(8)21-9-10-23-26(2,3)24(32)13-14-28(23,6)20(21)12-16-29(19,30)7/h9,18-20,22-23,25,31,33-34H,10-17H2,1-8H3/t18?,19-,20?,22+,23?,25-,28+,29-,30+/m0/s1
InChIKey
DCGUKHULKAAOPB-WBSQZETHSA-N
Compound name
(10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

474.3709 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.37818 219.7
[M+Na]+ 497.36012 222.0
[M-H]- 473.36362 218.7
[M+NH4]+ 492.40472 238.3
[M+K]+ 513.33406 217.3
[M+H-H2O]+ 457.36816 216.8
[M+HCOO]- 519.36910 217.9
[M+CH3COO]- 533.38475 237.3
[M+Na-2H]- 495.34557 216.2
[M]+ 474.37035 215.1
[M]- 474.37145 215.1
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.