CID 171990319

Methyl (2s)-2-[[(e,6r,9e)-9-(chloromethylidene)-6-methyltetradec-4-en-13-ynoyl]-methylamino]-3-(4-methoxyphenyl)propanoate

Structural Information

Molecular Formula
C28H38ClNO4
SMILES
C[C@H](CC/C(=C/Cl)/CCCC#C)/C=C/CCC(=O)N(C)[C@@H](CC1=CC=C(C=C1)OC)C(=O)OC
InChI
InChI=1S/C28H38ClNO4/c1-6-7-8-12-24(21-29)15-14-22(2)11-9-10-13-27(31)30(3)26(28(32)34-5)20-23-16-18-25(33-4)19-17-23/h1,9,11,16-19,21-22,26H,7-8,10,12-15,20H2,2-5H3/b11-9+,24-21+/t22-,26-/m0/s1
InChIKey
IJZRVDQHULAERX-UUQLBGOMSA-N
Compound name
methyl (2S)-2-[[(E,6R,9E)-9-(chloromethylidene)-6-methyltetradec-4-en-13-ynoyl]-methylamino]-3-(4-methoxyphenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

487.24893 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.25621 221.1
[M+Na]+ 510.23815 224.9
[M-H]- 486.24165 222.1
[M+NH4]+ 505.28275 228.4
[M+K]+ 526.21209 218.4
[M+H-H2O]+ 470.24619 207.5
[M+HCOO]- 532.24713 228.8
[M+CH3COO]- 546.26278 246.4
[M+Na-2H]- 508.22360 212.3
[M]+ 487.24838 223.5
[M]- 487.24948 223.5
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

No patent data available for this compound.