CID 451609

H-abu-thr-asn-tyr-thr-nh2

Structural Information

Molecular Formula
C25H39N7O9
SMILES
CC[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)N)N
InChI
InChI=1S/C25H39N7O9/c1-4-15(26)22(38)32-20(12(3)34)25(41)30-17(10-18(27)36)23(39)29-16(9-13-5-7-14(35)8-6-13)24(40)31-19(11(2)33)21(28)37/h5-8,11-12,15-17,19-20,33-35H,4,9-10,26H2,1-3H3,(H2,27,36)(H2,28,37)(H,29,39)(H,30,41)(H,31,40)(H,32,38)/t11-,12-,15+,16+,17+,19+,20+/m1/s1
InChIKey
ZSPUZMYNBPIWRV-QJYAINQKSA-N
Compound name
(2S)-2-[[(2S,3R)-2-[[(2S)-2-aminobutanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

581.28094 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 582.28822 236.2
[M+Na]+ 604.27016 234.4
[M-H]- 580.27366 239.1
[M+NH4]+ 599.31476 238.7
[M+K]+ 620.24410 233.1
[M+H-H2O]+ 564.27820 216.1
[M+HCOO]- 626.27914 239.9
[M+CH3COO]- 640.29479 275.4
[M+Na-2H]- 602.25561 273.8
[M]+ 581.28039 273.1
[M]- 581.28149 273.1
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

No patent data available for this compound.