CID 71587319

Stigmasteryl succinate

Structural Information

Molecular Formula
C33H52O4
SMILES
CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)CCC(=O)O)C)C)C(C)C
InChI
InChI=1S/C33H52O4/c1-7-23(21(2)3)9-8-22(4)27-12-13-28-26-11-10-24-20-25(37-31(36)15-14-30(34)35)16-18-32(24,5)29(26)17-19-33(27,28)6/h8-10,21-23,25-29H,7,11-20H2,1-6H3,(H,34,35)/b9-8+/t22-,23-,25+,26+,27-,28+,29+,32+,33-/m1/s1
InChIKey
LYTVDXWBHQIFHO-GMZLGSTCSA-N
Compound name
4-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

48
Patents

512.38654 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.39382 234.3
[M+Na]+ 535.37576 232.1
[M-H]- 511.37926 234.1
[M+NH4]+ 530.42036 247.7
[M+K]+ 551.34970 226.9
[M+H-H2O]+ 495.38380 228.3
[M+HCOO]- 557.38474 234.2
[M+CH3COO]- 571.40039 248.2
[M+Na-2H]- 533.36121 223.4
[M]+ 512.38599 229.5
[M]- 512.38709 229.5
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

patents stripe