CID 451608

H-abu-thr-asn-tyr-thr-och3

Structural Information

Molecular Formula
C26H40N6O10
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)OC)N
InChI
InChI=1S/C26H40N6O10/c1-5-16(27)22(37)31-20(12(2)33)25(40)30-18(11-19(28)36)23(38)29-17(10-14-6-8-15(35)9-7-14)24(39)32-21(13(3)34)26(41)42-4/h6-9,12-13,16-18,20-21,33-35H,5,10-11,27H2,1-4H3,(H2,28,36)(H,29,38)(H,30,40)(H,31,37)(H,32,39)/t12-,13-,16+,17+,18+,20+,21+/m1/s1
InChIKey
YQBFEFWNIXXSLD-UZZCTUCQSA-N
Compound name
methyl (2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-aminobutanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

596.2806 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.28788 237.1
[M+Na]+ 619.26982 235.6
[M-H]- 595.27332 240.4
[M+NH4]+ 614.31442 239.6
[M+K]+ 635.24376 232.4
[M+H-H2O]+ 579.27786 217.1
[M+HCOO]- 641.27880 240.8
[M+CH3COO]- 655.29445 274.3
[M+Na-2H]- 617.25527 273.3
[M]+ 596.28005 272.5
[M]- 596.28115 272.5
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.