CID 146683794

Almiramide f

Structural Information

Molecular Formula
C37H66N6O7
SMILES
CC[C@@H](C)[C@@H](C(=O)N(C)[C@@H]([C@H](C)CC)C(=O)N[C@@H](CO)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/C37H66N6O7/c1-14-17-18-19-20-26(10)35(48)42(12)30(23(6)7)37(50)41(11)29(22(4)5)33(46)40-28(24(8)15-2)36(49)43(13)31(25(9)16-3)34(47)39-27(21-44)32(38)45/h1,22-31,44H,15-21H2,2-13H3,(H2,38,45)(H,39,47)(H,40,46)/t24-,25-,26-,27+,28+,29+,30+,31+/m1/s1
InChIKey
OZHOGVIXTZUCBE-DCJDAKHGSA-N
Compound name
(2R)-N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S,3R)-1-[[(2S)-1-amino-3-hydroxy-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

0
References

0
Patents

706.4993 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 707.50658 274.6
[M+Na]+ 729.48852 293.0
[M-H]- 705.49202 295.4
[M+NH4]+ 724.53312 299.1
[M+K]+ 745.46246 295.7
[M+H-H2O]+ 689.49656 279.9
[M+HCOO]- 751.49750 240.5
[M+CH3COO]- 765.51315 302.1
[M+Na-2H]- 727.47397 271.2
[M]+ 706.49875 268.5
[M]- 706.49985 268.5
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.