CID 42608401

27-nor-4alpha-methyl-5alpha-ergosta-8(14),22-dien-3beta-ol

Structural Information

Molecular Formula
C28H46O
SMILES
CCC(C)/C=C/C(C)[C@H]1CCC2=C3CC[C@H]4[C@@H]([C@H](CC[C@@]4(C3CC[C@]12C)C)O)C
InChI
InChI=1S/C28H46O/c1-7-18(2)8-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8-9,18-20,22-23,25-26,29H,7,10-17H2,1-6H3/b9-8+/t18?,19?,20-,22+,23-,25?,26-,27+,28-/m0/s1
InChIKey
MRUKWXSBMFXKSZ-WKXXOVAESA-N
Compound name
(3S,4S,5S,10S,13R,17R)-4,10,13-trimethyl-17-[(E)-5-methylhept-3-en-2-yl]-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.35486 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.36214 207.5
[M+Na]+ 421.34408 209.4
[M-H]- 397.34758 209.1
[M+NH4]+ 416.38868 226.8
[M+K]+ 437.31802 202.1
[M+H-H2O]+ 381.35212 201.1
[M+HCOO]- 443.35306 211.6
[M+CH3COO]- 457.36871 228.2
[M+Na-2H]- 419.32953 200.5
[M]+ 398.35431 200.3
[M]- 398.35541 200.3
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.