CID 49767519

L-methionine, n-[(5.xi.,9.xi.,13.xi.,14.beta.,18.xi.)-3-(hydroxyimino)-28-oxolup-20(29)-en-28-yl]-, methyl ester

Structural Information

Molecular Formula
C36H58N2O4S
SMILES
CC(=C)[C@@H]1CC[C@]2(C1C3CCC4[C@]5(CC/C(=N\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/C36H58N2O4S/c1-22(2)23-12-18-36(31(40)37-25(15-21-43-9)30(39)42-8)20-19-34(6)24(29(23)36)10-11-27-33(5)16-14-28(38-41)32(3,4)26(33)13-17-35(27,34)7/h23-27,29,41H,1,10-21H2,2-9H3,(H,37,40)/b38-28+/t23-,24?,25-,26?,27?,29?,33-,34-,35+,36-/m0/s1
InChIKey
VKGPRWHHQIXEGD-FFXSPBCGSA-N
Compound name
methyl (2S)-2-[[(1R,3aS,5aS,5bR,9E,11aR)-9-hydroxyimino-5a,5b,8,8,11a-pentamethyl-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

614.41174 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.41902 235.1
[M+Na]+ 637.40096 233.6
[M-H]- 613.40446 234.2
[M+NH4]+ 632.44556 251.3
[M+K]+ 653.37490 229.8
[M+H-H2O]+ 597.40900 230.5
[M+HCOO]- 659.40994 228.8
[M+CH3COO]- 673.42559 269.9
[M+Na-2H]- 635.38641 232.5
[M]+ 614.41119 232.4
[M]- 614.41229 232.4
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.