CID 3009616

(3s,5s,5ar,5br,11as,13bs)-3-(1-hydroxy-1-methyl-ethyl)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-5-ol

Structural Information

Molecular Formula
C30H52O2
SMILES
C[C@]12CCCC(C1CC[C@@]3(C2CCC4[C@]3([C@H](CC5[C@@]4(CC[C@@H]5C(C)(C)O)C)O)C)C)(C)C
InChI
InChI=1S/C30H52O2/c1-25(2)14-9-15-28(6)21(25)13-17-29(7)22(28)10-11-23-27(5)16-12-19(26(3,4)32)20(27)18-24(31)30(23,29)8/h19-24,31-32H,9-18H2,1-8H3/t19-,20?,21?,22?,23?,24-,27-,28-,29+,30-/m0/s1
InChIKey
YARKUPNYWCQHFO-MTFYYXMUSA-N
Compound name
(3S,5S,5aR,5bR,11aS,13bS)-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-5-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

444.39673 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.40401 215.5
[M+Na]+ 467.38595 219.7
[M-H]- 443.38945 216.3
[M+NH4]+ 462.43055 238.7
[M+K]+ 483.35989 212.3
[M+H-H2O]+ 427.39399 208.5
[M+HCOO]- 489.39493 212.8
[M+CH3COO]- 503.41058 220.2
[M+Na-2H]- 465.37140 213.7
[M]+ 444.39618 207.0
[M]- 444.39728 207.0
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.