CID 146683795

Almiramide d

Structural Information

Molecular Formula
C37H66N6O6
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)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C)CCCCC#C
InChI
InChI=1S/C37H66N6O6/c1-15-18-19-20-21-26(10)35(47)42(13)30(23(6)7)37(49)41(12)29(22(4)5)33(45)40-28(24(8)16-2)36(48)43(14)31(25(9)17-3)34(46)39-27(11)32(38)44/h1,22-31H,16-21H2,2-14H3,(H2,38,44)(H,39,46)(H,40,45)/t24-,25-,26-,27+,28+,29+,30+,31+/m1/s1
InChIKey
NMCPLXDFOONXSK-DCJDAKHGSA-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]-methylamino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethyloct-7-ynamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

690.5044 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 691.51168 274.8
[M+Na]+ 713.49362 294.7
[M-H]- 689.49712 295.8
[M+NH4]+ 708.53822 300.9
[M+K]+ 729.46756 297.3
[M+H-H2O]+ 673.50166 281.1
[M+HCOO]- 735.50260 242.3
[M+CH3COO]- 749.51825 302.1
[M+Na-2H]- 711.47907 272.4
[M]+ 690.50385 269.2
[M]- 690.50495 269.2
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

No patent data available for this compound.