CID 171037432

Chebi:229950

Structural Information

Molecular Formula
C30H52O3
SMILES
C[C@H](CC[C@H](C(C)(C)O)O)[C@H]1CC[C@@]2([C@@]1(CC[C@@]3([C@H]2CC=C4[C@H]3CC[C@@H](C4(C)C)O)C)C)C
InChI
InChI=1S/C30H52O3/c1-19(9-13-25(32)27(4,5)33)20-15-16-30(8)23-12-10-21-22(11-14-24(31)26(21,2)3)28(23,6)17-18-29(20,30)7/h10,19-20,22-25,31-33H,9,11-18H2,1-8H3/t19-,20-,22-,23-,24+,25-,28+,29-,30+/m1/s1
InChIKey
RLNPYPMNPJGLNJ-KBHKVJMNSA-N
Compound name
(3R,6R)-6-[(3S,8R,9R,10S,13R,14S,17R)-3-hydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.39163 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.39891 219.3
[M+Na]+ 483.38085 221.8
[M-H]- 459.38435 218.3
[M+NH4]+ 478.42545 238.7
[M+K]+ 499.35479 216.1
[M+H-H2O]+ 443.38889 215.5
[M+HCOO]- 505.38983 218.2
[M+CH3COO]- 519.40548 234.9
[M+Na-2H]- 481.36630 216.0
[M]+ 460.39108 214.3
[M]- 460.39218 214.3
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.