CID 129903737

[(3s,5r,8s,10s,13r,14s,17r)-17-[(1r,4s)-4,5-dihydroxy-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-yl] acetate

Structural Information

Molecular Formula
C32H54O4
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(CC[C@@H](C4(C)C)OC(=O)C)C)C)C
InChI
InChI=1S/C32H54O4/c1-20(10-13-26(34)29(5,6)35)22-14-18-32(9)24-11-12-25-28(3,4)27(36-21(2)33)16-17-30(25,7)23(24)15-19-31(22,32)8/h15,20,22,24-27,34-35H,10-14,16-19H2,1-9H3/t20-,22-,24-,25+,26+,27+,30-,31-,32+/m1/s1
InChIKey
HTUQHERHJPHQAK-PYFCNYMMSA-N
Compound name
[(3S,5R,8S,10S,13R,14S,17R)-17-[(2R,5S)-5,6-dihydroxy-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-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

502.40222 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.40950 227.3
[M+Na]+ 525.39144 229.0
[M-H]- 501.39494 227.1
[M+NH4]+ 520.43604 245.3
[M+K]+ 541.36538 224.7
[M+H-H2O]+ 485.39948 223.5
[M+HCOO]- 547.40042 226.2
[M+CH3COO]- 561.41607 244.3
[M+Na-2H]- 523.37689 223.0
[M]+ 502.40167 224.7
[M]- 502.40277 224.7
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.