CID 155802395

Almiramide h

Structural Information

Molecular Formula
C36H64N6O6
SMILES
CC[C@H](C)[C@@H](C(=O)N(C)[C@@H]([C@H](C)CC)C(=O)NCC(=O)N)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/c1-14-17-18-19-20-26(10)34(46)41(12)30(23(6)7)36(48)40(11)29(22(4)5)33(45)39-28(24(8)15-2)35(47)42(13)31(25(9)16-3)32(44)38-21-27(37)43/h1,22-26,28-31H,15-21H2,2-13H3,(H2,37,43)(H,38,44)(H,39,45)/t24-,25+,26+,28-,29-,30-,31-/m0/s1
InChIKey
WJHGYDMMCIISCQ-XLJOYULLSA-N
Compound name
(2R)-N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S,3R)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxopentan-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

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 677.49598 273.4
[M+Na]+ 699.47792 293.2
[M-H]- 675.48142 293.9
[M+NH4]+ 694.52252 298.4
[M+K]+ 715.45186 295.0
[M+H-H2O]+ 659.48596 279.3
[M+HCOO]- 721.48690 243.0
[M+CH3COO]- 735.50255 299.5
[M+Na-2H]- 697.46337 270.6
[M]+ 676.48815 267.4
[M]- 676.48925 267.4
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.