CID 46237174

Almiramide a

Structural Information

Molecular Formula
C40H66N6O7
SMILES
C[C@H](CCCCC(=O)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/C40H66N6O7/c1-24(2)32(39(52)43(10)29(9)38(51)44(11)31(35(41)48)23-30-21-15-14-16-22-30)42-36(49)33(25(3)4)45(12)40(53)34(26(5)6)46(13)37(50)27(7)19-17-18-20-28(8)47/h14-16,21-22,24-27,29,31-34H,17-20,23H2,1-13H3,(H2,41,48)(H,42,49)/t27-,29+,31+,32+,33+,34+/m1/s1
InChIKey
WPASHCDGVMUZKC-GRPUOVBYSA-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-dimethyl-7-oxooctanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

742.4993 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 743.50658 244.1
[M+Na]+ 765.48852 269.1
[M-H]- 741.49202 270.3
[M+NH4]+ 760.53312 277.9
[M+K]+ 781.46246 270.2
[M+H-H2O]+ 725.49656 254.8
[M+HCOO]- 787.49750 212.3
[M+CH3COO]- 801.51315 316.5
[M+Na-2H]- 763.47397 245.3
[M]+ 742.49875 240.6
[M]- 742.49985 240.6
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