CID 5496056

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

Structural Information

Molecular Formula
C34H53NO4
SMILES
C[C@@H](C(=O)OC)NC(=O)[C@]12CC[C@H](C1C3CCC4[C@]5(CCC(=O)C(C5CC[C@]4([C@]3(CC2)C)C)(C)C)C)C(=C)C
InChI
InChI=1S/C34H53NO4/c1-20(2)22-12-17-34(29(38)35-21(3)28(37)39-9)19-18-32(7)23(27(22)34)10-11-25-31(6)15-14-26(36)30(4,5)24(31)13-16-33(25,32)8/h21-25,27H,1,10-19H2,2-9H3,(H,35,38)/t21-,22-,23?,24?,25?,27?,31-,32-,33+,34-/m0/s1
InChIKey
NUVUSGGAFUOLJB-KCROHAQSSA-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]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

539.39746 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 540.40474 228.2
[M+Na]+ 562.38668 229.6
[M-H]- 538.39018 229.7
[M+NH4]+ 557.43128 247.5
[M+K]+ 578.36062 224.6
[M+H-H2O]+ 522.39472 222.0
[M+HCOO]- 584.39566 226.3
[M+CH3COO]- 598.41131 257.2
[M+Na-2H]- 560.37213 222.3
[M]+ 539.39691 221.8
[M]- 539.39801 221.8
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.