CID 122001

Fk-156

Structural Information

Molecular Formula
C20H33N5O11
SMILES
C[C@@H](C(=O)NC(CCC(=O)N[C@H](CCC[C@H](C(=O)O)N)C(=O)NCC(=O)O)C(=O)O)NC(=O)[C@@H](C)O
InChI
InChI=1S/C20H33N5O11/c1-9(23-17(31)10(2)26)16(30)25-13(20(35)36)6-7-14(27)24-12(18(32)22-8-15(28)29)5-3-4-11(21)19(33)34/h9-13,26H,3-8,21H2,1-2H3,(H,22,32)(H,23,31)(H,24,27)(H,25,30)(H,28,29)(H,33,34)(H,35,36)/t9-,10+,11+,12+,13?/m0/s1
InChIKey
RNZKYQHTFUFVSS-ZLUZDFLPSA-N
Compound name
(2R,6R)-2-amino-6-[[4-carboxy-4-[[(2S)-2-[[(2R)-2-hydroxypropanoyl]amino]propanoyl]amino]butanoyl]amino]-7-(carboxymethylamino)-7-oxoheptanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

28
References

2
Patents

519.21765 Da
Monoisotopic Mass

-5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.22493 206.3
[M+Na]+ 542.20687 218.0
[M-H]- 518.21037 224.6
[M+NH4]+ 537.25147 214.8
[M+K]+ 558.18081 211.7
[M+H-H2O]+ 502.21491 204.9
[M+HCOO]- 564.21585 181.8
[M+CH3COO]- 578.23150 254.1
[M+Na-2H]- 540.19232 247.3
[M]+ 519.21710 192.6
[M]- 519.21820 192.6
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