CID 129903581

(3s)-6-[(3r,8s,10s,13r,14s)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-17-yl]-2-methyl-hexane-2,3-diol

Structural Information

Molecular Formula
C29H50O3
SMILES
C[C@@]12CCC([C@]1(CC=C3[C@H]2CCC4[C@@]3(CC[C@H](C4(C)C)O)C)C)CCC[C@@H](C(C)(C)O)O
InChI
InChI=1S/C29H50O3/c1-25(2)22-12-11-21-20(27(22,5)16-15-23(25)30)14-18-28(6)19(13-17-29(21,28)7)9-8-10-24(31)26(3,4)32/h14,19,21-24,30-32H,8-13,15-18H2,1-7H3/t19?,21-,22?,23-,24+,27-,28-,29+/m1/s1
InChIKey
NAVICYWZWGPQRN-YFRCVTKSSA-N
Compound name
(3S)-6-[(3R,8S,10S,13R,14S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhexane-2,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.376 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.38328 216.1
[M+Na]+ 469.36522 219.4
[M-H]- 445.36872 215.4
[M+NH4]+ 464.40982 236.2
[M+K]+ 485.33916 213.1
[M+H-H2O]+ 429.37326 211.9
[M+HCOO]- 491.37420 216.4
[M+CH3COO]- 505.38985 231.2
[M+Na-2H]- 467.35067 214.3
[M]+ 446.37545 211.4
[M]- 446.37655 211.4
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.