CID 101142525

(5r,8s,10s,13r,14s,17r)-17-[(1r,4s)-4,5-dihydroxy-1,5-dimethyl-hexyl]-4,4,10,13,14-pentamethyl-1,2,5,6,7,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

Structural Information

Molecular Formula
C30H50O3
SMILES
C[C@H](CC[C@@H](C(C)(C)O)O)[C@H]1CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C
InChI
InChI=1S/C30H50O3/c1-19(9-12-25(32)27(4,5)33)20-13-17-30(8)22-10-11-23-26(2,3)24(31)15-16-28(23,6)21(22)14-18-29(20,30)7/h14,19-20,22-23,25,32-33H,9-13,15-18H2,1-8H3/t19-,20-,22-,23+,25+,28-,29-,30+/m1/s1
InChIKey
VMUXRBDUWDEABM-QXOVTOOPSA-N
Compound name
(5R,8S,10S,13R,14S,17R)-17-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,7,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.376 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.38328 217.1
[M+Na]+ 481.36522 220.2
[M-H]- 457.36872 217.5
[M+NH4]+ 476.40982 237.1
[M+K]+ 497.33916 214.6
[M+H-H2O]+ 441.37326 212.9
[M+HCOO]- 503.37420 217.6
[M+CH3COO]- 517.38985 236.3
[M+Na-2H]- 479.35067 214.2
[M]+ 458.37545 213.0
[M]- 458.37655 213.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.