CID 510962

L-methionine, n-[(14.beta.)-3,28-dioxolup-20(29)-en-28-yl]-, methyl ester

Structural Information

Molecular Formula
C36H57NO4S
SMILES
CC(=C)[C@@H]1CC[C@]2(C1C3CCC4[C@]5(CCC(=O)C(C5CC[C@]4([C@]3(CC2)C)C)(C)C)C)C(=O)N[C@@H](CCSC)C(=O)OC
InChI
InChI=1S/C36H57NO4S/c1-22(2)23-12-18-36(31(40)37-25(15-21-42-9)30(39)41-8)20-19-34(6)24(29(23)36)10-11-27-33(5)16-14-28(38)32(3,4)26(33)13-17-35(27,34)7/h23-27,29H,1,10-21H2,2-9H3,(H,37,40)/t23-,24?,25-,26?,27?,29?,33-,34-,35+,36-/m0/s1
InChIKey
LIXPZQPWEDKSAT-IPHVHQCZSA-N
Compound name
methyl (2S)-2-[[(1R,3aS,5aS,5bR,11aR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]amino]-4-methylsulfanylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

599.4008 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 600.40808 234.8
[M+Na]+ 622.39002 234.1
[M-H]- 598.39352 234.3
[M+NH4]+ 617.43462 251.9
[M+K]+ 638.36396 229.8
[M+H-H2O]+ 582.39806 229.9
[M+HCOO]- 644.39900 227.6
[M+CH3COO]- 658.41465 265.4
[M+Na-2H]- 620.37547 230.7
[M]+ 599.40025 232.6
[M]- 599.40135 232.6
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

No patent data available for this compound.