CID 73351981

Dihydroniloticin

Structural Information

Molecular Formula
C30H50O3
SMILES
C[C@@H](C[C@H]([C@H]1C(O1)(C)C)O)[C@@H]2CC[C@]3([C@]2(CC[C@H]4C3=CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C
InChI
InChI=1S/C30H50O3/c1-18(17-22(31)25-27(4,5)33-25)19-11-15-30(8)21-9-10-23-26(2,3)24(32)13-14-28(23,6)20(21)12-16-29(19,30)7/h9,18-20,22-25,31-32H,10-17H2,1-8H3/t18-,19-,20-,22+,23-,24-,25-,28+,29-,30+/m0/s1
InChIKey
UMTABACRBSGXGK-ZAVAKTSASA-N
Compound name
(3S,5R,9R,10R,13S,14S,17S)-17-[(2S,4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

458.376 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.38328 208.0
[M+Na]+ 481.36522 213.7
[M-H]- 457.36872 213.1
[M+NH4]+ 476.40982 223.7
[M+K]+ 497.33916 212.1
[M+H-H2O]+ 441.37326 204.7
[M+HCOO]- 503.37420 207.4
[M+CH3COO]- 517.38985 237.2
[M+Na-2H]- 479.35067 205.4
[M]+ 458.37545 208.8
[M]- 458.37655 208.8
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

patents stripe