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
4
Annotation Hits

0
References

95
Patents

588.40845 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.415726 235.4
[M+Na]+ 611.397668 251.3
[M-H]- 587.401174 254.1
[M+NH4]+ 606.442273 246.5
[M+K]+ 627.371608 244.8
[M+H-H2O]+ 571.405710 229.1
[M+HCOO]- 633.406651 218.7
[M+CH3COO]- 647.422301 273.0
[M+Na-2H]- 609.383116 227.9
[M]+ 588.40790142 220.5
[M]- 588.40899858 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.