CID 11303106

Tyroservaltide

Structural Information

Molecular Formula
C17H25N3O6
SMILES
CC(C)[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C(C=C1)O)N
InChI
InChI=1S/C17H25N3O6/c1-9(2)14(17(25)26)20-16(24)13(8-21)19-15(23)12(18)7-10-3-5-11(22)6-4-10/h3-6,9,12-14,21-22H,7-8,18H2,1-2H3,(H,19,23)(H,20,24)(H,25,26)/t12-,13-,14-/m0/s1
InChIKey
TYFLVOUZHQUBGM-IHRRRGAJSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

20
References

12015
Patents

367.17435 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.18163 186.3
[M+Na]+ 390.16357 187.8
[M+NH4]+ 385.20817 186.9
[M+K]+ 406.13751 189.4
[M-H]- 366.16707 182.8
[M+Na-2H]- 388.14902 183.9
[M]+ 367.17380 184.3
[M]- 367.17490 184.3
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