CID 71587905

Ns00073612

Structural Information

Molecular Formula
C27H54N7O7
SMILES
CCOC([C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)CCC(=O)N[C@H](CC(=O)O)C[N+](C)(C)C)OCC
InChI
InChI=1S/C27H53N7O7/c1-8-40-26(41-9-2)20(11-10-14-30-27(28)29)33-25(39)21(15-18(3)4)32-23(36)13-12-22(35)31-19(16-24(37)38)17-34(5,6)7/h18-21,26H,8-17H2,1-7H3,(H7-,28,29,30,31,32,33,35,36,37,38,39)/p+1/t19-,20+,21+/m1/s1
InChIKey
JOITUBWXBFATOR-HKBOAZHASA-O
Compound name
[(2R)-3-carboxy-2-[[4-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1,1-diethoxypentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoyl]amino]propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

128
Patents

588.40845 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.41573 235.4
[M+Na]+ 611.39767 251.3
[M-H]- 587.40117 254.1
[M+NH4]+ 606.44227 246.5
[M+K]+ 627.37161 244.8
[M+H-H2O]+ 571.40571 229.1
[M+HCOO]- 633.40665 218.7
[M+CH3COO]- 647.42230 273.0
[M+Na-2H]- 609.38312 227.9
[M]+ 588.40790 220.5
[M]- 588.40900 220.5
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.