CID 122173

Neo-kyotorphin

Structural Information

Molecular Formula
C28H47N9O9
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)N)O
InChI
InChI=1S/C28H47N9O9/c1-15(39)22(30)26(44)37-21(14-38)25(43)34-18(5-2-3-11-29)23(41)36-20(13-16-7-9-17(40)10-8-16)24(42)35-19(27(45)46)6-4-12-33-28(31)32/h7-10,15,18-22,38-40H,2-6,11-14,29-30H2,1H3,(H,34,43)(H,35,42)(H,36,41)(H,37,44)(H,45,46)(H4,31,32,33)/t15-,18+,19+,20+,21+,22+/m1/s1
InChIKey
COHPSYLINFUPSS-HHHIRMLJSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

43
References

160
Patents

653.3497 Da
Monoisotopic Mass

-5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 654.35698 247.8
[M+Na]+ 676.33892 244.7
[M-H]- 652.34242 249.3
[M+NH4]+ 671.38352 249.5
[M+K]+ 692.31286 246.4
[M+H-H2O]+ 636.34696 227.3
[M+HCOO]- 698.34790 250.3
[M+CH3COO]- 712.36355 292.1
[M+Na-2H]- 674.32437 287.6
[M]+ 653.34915 282.0
[M]- 653.35025 282.0
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