CID 146683797

Almiramide g

Structural Information

Molecular Formula
C36H64N6O6
SMILES
CC[C@@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)N)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C)CCCCC#C
InChI
InChI=1S/C36H64N6O6/c1-15-17-18-19-20-25(10)34(46)41(13)29(23(7)8)36(48)40(12)28(22(5)6)32(44)39-27(21(3)4)35(47)42(14)30(24(9)16-2)33(45)38-26(11)31(37)43/h1,21-30H,16-20H2,2-14H3,(H2,37,43)(H,38,45)(H,39,44)/t24-,25-,26+,27+,28+,29+,30+/m1/s1
InChIKey
WYBMPHZGMQSBQX-WKXXOEGVSA-N
Compound name
(2R)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-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-ynamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

676.4887 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 677.49598 272.1
[M+Na]+ 699.47792 292.0
[M-H]- 675.48142 293.3
[M+NH4]+ 694.52252 298.1
[M+K]+ 715.45186 294.4
[M+H-H2O]+ 659.48596 278.4
[M+HCOO]- 721.48690 239.9
[M+CH3COO]- 735.50255 299.9
[M+Na-2H]- 697.46337 269.9
[M]+ 676.48815 266.3
[M]- 676.48925 266.3
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.