CID 171990285

Hectoramide b

Structural Information

Molecular Formula
C34H50N4O7
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)OC(=O)[C@H](CC2=CC=C(C=C2)OC)N(C)C
InChI
InChI=1S/C34H50N4O7/c1-21(2)29(31(35)39)37(7)33(41)30(22(3)4)38(8)32(40)28(20-24-13-17-26(44-10)18-14-24)45-34(42)27(36(5)6)19-23-11-15-25(43-9)16-12-23/h11-18,21-22,27-30H,19-20H2,1-10H3,(H2,35,39)/t27-,28-,29-,30-/m0/s1
InChIKey
GAMJGRMMDUQHCD-KRCBVYEFSA-N
Compound name
[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl] (2S)-2-(dimethylamino)-3-(4-methoxyphenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

626.3679 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.37518 233.2
[M+Na]+ 649.35712 255.2
[M-H]- 625.36062 249.8
[M+NH4]+ 644.40172 257.8
[M+K]+ 665.33106 249.2
[M+H-H2O]+ 609.36516 245.2
[M+HCOO]- 671.36610 224.2
[M+CH3COO]- 685.38175 289.0
[M+Na-2H]- 647.34257 241.5
[M]+ 626.36735 230.2
[M]- 626.36845 230.2
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.