CID 156581233

Hectoramide

Structural Information

Molecular Formula
C22H35N3O5
SMILES
CC(C)[C@@H](C(=O)N)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC1=CC=C(C=C1)OC)O
InChI
InChI=1S/C22H35N3O5/c1-13(2)18(20(23)27)24(5)22(29)19(14(3)4)25(6)21(28)17(26)12-15-8-10-16(30-7)11-9-15/h8-11,13-14,17-19,26H,12H2,1-7H3,(H2,23,27)/t17-,18-,19-/m0/s1
InChIKey
JVWZZAVZXFCXBV-FHWLQOOXSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-hydroxy-3-(4-methoxyphenyl)propanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

421.25766 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.26494 206.2
[M+Na]+ 444.24688 205.0
[M-H]- 420.25038 209.2
[M+NH4]+ 439.29148 214.9
[M+K]+ 460.22082 208.2
[M+H-H2O]+ 404.25492 197.9
[M+HCOO]- 466.25586 222.2
[M+CH3COO]- 480.27151 244.1
[M+Na-2H]- 442.23233 196.0
[M]+ 421.25711 208.6
[M]- 421.25821 208.6
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.