CID 101280223

[dimethylamino-tetramethyl-[(1s)-1-(methylamino)ethyl][?]yl] (e)-2-methylbut-2-enoate

Structural Information

Molecular Formula
C32H52N2O2
SMILES
C/C=C(\C)/C(=O)O[C@@H]1C[C@]2([C@@H]3C=C[C@@H]4[C@@]5([C@]3(C5)CC[C@@]2([C@H]1[C@H](C)NC)C)CC[C@@H](C4(C)C)N(C)C)C
InChI
InChI=1S/C32H52N2O2/c1-11-20(2)27(35)36-22-18-30(7)24-13-12-23-28(4,5)25(34(9)10)14-15-31(23)19-32(24,31)17-16-29(30,6)26(22)21(3)33-8/h11-13,21-26,33H,14-19H2,1-10H3/b20-11+/t21-,22+,23-,24-,25-,26-,29+,30-,31+,32-/m0/s1
InChIKey
ZWHJUGHQRBGBPG-KKVJABEPSA-N
Compound name
[(1S,3R,6S,8R,11S,12S,14R,15S,16R)-6-(dimethylamino)-7,7,12,16-tetramethyl-15-[(1S)-1-(methylamino)ethyl]-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-9-enyl] (E)-2-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

496.4029 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.41018 214.4
[M+Na]+ 519.39212 217.9
[M-H]- 495.39562 220.3
[M+NH4]+ 514.43672 230.9
[M+K]+ 535.36606 216.1
[M+H-H2O]+ 479.40016 210.7
[M+HCOO]- 541.40110 218.7
[M+CH3COO]- 555.41675 255.1
[M+Na-2H]- 517.37757 211.5
[M]+ 496.40235 216.6
[M]- 496.40345 216.6
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.