CID 129903389

(3s,5r,8s,10s,13r,14s,17r)-17-[(1r,4s)-5-ethoxy-4-hydroxy-1,5-dimethyl-hexyl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-3-ol

Structural Information

Molecular Formula
C32H56O3
SMILES
CCOC(C)(C)[C@H](CC[C@@H](C)[C@H]1CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)O
InChI
InChI=1S/C32H56O3/c1-10-35-29(5,6)27(34)14-11-21(2)22-15-19-32(9)24-12-13-25-28(3,4)26(33)17-18-30(25,7)23(24)16-20-31(22,32)8/h16,21-22,24-27,33-34H,10-15,17-20H2,1-9H3/t21-,22-,24-,25+,26+,27+,30-,31-,32+/m1/s1
InChIKey
JBSZSRTZIGYBRA-AXXMUMFNSA-N
Compound name
(3S,5R,8S,10S,13R,14S,17R)-17-[(2R,5S)-6-ethoxy-5-hydroxy-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

488.42294 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.43022 226.7
[M+Na]+ 511.41216 228.6
[M-H]- 487.41566 226.5
[M+NH4]+ 506.45676 245.5
[M+K]+ 527.38610 223.2
[M+H-H2O]+ 471.42020 222.1
[M+HCOO]- 533.42114 226.3
[M+CH3COO]- 547.43679 242.6
[M+Na-2H]- 509.39761 222.7
[M]+ 488.42239 223.8
[M]- 488.42349 223.8
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.