CID 46237304

Almiramide c

Structural Information

Molecular Formula
C40H66N6O6
SMILES
C[C@H](CCCCC=C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](CC1=CC=CC=C1)C(=O)N
InChI
InChI=1S/C40H66N6O6/c1-14-15-16-18-21-28(8)37(49)46(13)34(27(6)7)40(52)45(12)33(26(4)5)36(48)42-32(25(2)3)39(51)43(10)29(9)38(50)44(11)31(35(41)47)24-30-22-19-17-20-23-30/h14,17,19-20,22-23,25-29,31-34H,1,15-16,18,21,24H2,2-13H3,(H2,41,47)(H,42,48)/t28-,29+,31+,32+,33+,34+/m1/s1
InChIKey
QYTBDYVUMOVEHG-CWXFOQKSSA-N
Compound name
(2R)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethyloct-7-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

726.5044 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 727.51168 244.0
[M+Na]+ 749.49362 269.4
[M-H]- 725.49712 268.9
[M+NH4]+ 744.53822 276.1
[M+K]+ 765.46756 269.8
[M+H-H2O]+ 709.50166 254.2
[M+HCOO]- 771.50260 214.3
[M+CH3COO]- 785.51825 314.5
[M+Na-2H]- 747.47907 244.7
[M]+ 726.50385 239.5
[M]- 726.50495 239.5
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

patents stripe