CID 168354993

Ergosteryl-3beta-o-l-aspartate

Structural Information

Molecular Formula
C32H49NO4
SMILES
C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)OC(=O)[C@H](CC(=O)O)N)C)C
InChI
InChI=1S/C32H49NO4/c1-19(2)20(3)7-8-21(4)25-11-12-26-24-10-9-22-17-23(37-30(36)28(33)18-29(34)35)13-15-31(22,5)27(24)14-16-32(25,26)6/h7-10,19-21,23,25-28H,11-18,33H2,1-6H3,(H,34,35)/b8-7+/t20-,21+,23-,25+,26-,27-,28-,31-,32+/m0/s1
InChIKey
DHFWBWIMRDXKBG-QCNWGZANSA-N
Compound name
(3S)-3-amino-4-[[(3S,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

511.36615 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.37343 231.4
[M+Na]+ 534.35537 229.5
[M-H]- 510.35887 231.3
[M+NH4]+ 529.39997 244.3
[M+K]+ 550.32931 225.3
[M+H-H2O]+ 494.36341 226.0
[M+HCOO]- 556.36435 232.6
[M+CH3COO]- 570.38000 250.8
[M+Na-2H]- 532.34082 221.0
[M]+ 511.36560 225.8
[M]- 511.36670 225.8
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.