CID 155802163

Almiramide e

Structural Information

Molecular Formula
C36H64N6O6
SMILES
CC[C@@H](C)[C@@H](C(=O)N(C)[C@@H]([C@H](C)CC)C(=O)N[C@@H](C)C(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C)CCCCC#C
InChI
InChI=1S/C36H64N6O6/c1-14-17-18-19-20-25(10)35(47)41(12)29(22(6)7)33(45)39-27(21(4)5)32(44)40-28(23(8)15-2)36(48)42(13)30(24(9)16-3)34(46)38-26(11)31(37)43/h1,21-30H,15-20H2,2-13H3,(H2,37,43)(H,38,46)(H,39,45)(H,40,44)/t23-,24-,25-,26+,27+,28+,29+,30+/m1/s1
InChIKey
KQSQXKSUNVGZND-RZJBPMIPSA-N
Compound name
(2R)-N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S,3R)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethyloct-7-ynamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

676.4887 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 677.49598 269.0
[M+Na]+ 699.47792 287.8
[M-H]- 675.48142 288.9
[M+NH4]+ 694.52252 291.9
[M+K]+ 715.45186 289.7
[M+H-H2O]+ 659.48596 273.9
[M+HCOO]- 721.48690 237.2
[M+CH3COO]- 735.50255 298.0
[M+Na-2H]- 697.46337 265.8
[M]+ 676.48815 261.8
[M]- 676.48925 261.8
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.