CID 451419

Thr-thr-asn-tyr-thr

Structural Information

Molecular Formula
C25H38N6O11
SMILES
C[C@H]([C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)N)O
InChI
InChI=1S/C25H38N6O11/c1-10(32)18(27)23(39)30-19(11(2)33)24(40)29-16(9-17(26)36)21(37)28-15(8-13-4-6-14(35)7-5-13)22(38)31-20(12(3)34)25(41)42/h4-7,10-12,15-16,18-20,32-35H,8-9,27H2,1-3H3,(H2,26,36)(H,28,37)(H,29,40)(H,30,39)(H,31,38)(H,41,42)/t10-,11-,12-,15+,16+,18+,19+,20+/m1/s1
InChIKey
KVPFYRAFNZKJSD-CPXLMRBJSA-N
Compound name
(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

145
Patents

598.2598 Da
Monoisotopic Mass

-6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.26708 234.6
[M+Na]+ 621.24902 232.0
[M-H]- 597.25252 238.2
[M+NH4]+ 616.29362 236.8
[M+K]+ 637.22296 230.2
[M+H-H2O]+ 581.25706 214.3
[M+HCOO]- 643.25800 238.1
[M+CH3COO]- 657.27365 272.9
[M+Na-2H]- 619.23447 271.2
[M]+ 598.25925 269.0
[M]- 598.26035 269.0
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