CID 25209862

Gallinamide a

Structural Information

Molecular Formula
C31H52N4O7
SMILES
CC[C@H](C)[C@@H](C(=O)O[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)/C=C/C(=O)N1[C@H](C(=CC1=O)OC)C)N(C)C
InChI
InChI=1S/C31H52N4O7/c1-12-20(6)28(34(9)10)31(40)42-25(16-19(4)5)30(39)33-23(15-18(2)3)29(38)32-21(7)13-14-26(36)35-22(8)24(41-11)17-27(35)37/h13-14,17-23,25,28H,12,15-16H2,1-11H3,(H,32,38)(H,33,39)/b14-13+/t20-,21-,22-,23-,25-,28-/m0/s1
InChIKey
ASRBKZHDORPEHO-KYJIWOQOSA-N
Compound name
[(2S)-1-[[(2S)-1-[[(E,2S)-5-[(2S)-3-methoxy-2-methyl-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl] (2S,3S)-2-(dimethylamino)-3-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

16
References

16
Patents

592.3836 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.39088 243.2
[M+Na]+ 615.37282 262.8
[M-H]- 591.37632 258.0
[M+NH4]+ 610.41742 265.4
[M+K]+ 631.34676 259.4
[M+H-H2O]+ 575.38086 250.3
[M+HCOO]- 637.38180 231.7
[M+CH3COO]- 651.39745 276.2
[M+Na-2H]- 613.35827 237.4
[M]+ 592.38305 240.7
[M]- 592.38415 240.7
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

patents stripe