CID 451604

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

Structural Information

Molecular Formula
C26H40N6O11
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)OC)N)O
InChI
InChI=1S/C26H40N6O11/c1-11(33)19(28)24(40)31-20(12(2)34)25(41)30-17(10-18(27)37)22(38)29-16(9-14-5-7-15(36)8-6-14)23(39)32-21(13(3)35)26(42)43-4/h5-8,11-13,16-17,19-21,33-36H,9-10,28H2,1-4H3,(H2,27,37)(H,29,38)(H,30,41)(H,31,40)(H,32,39)/t11-,12-,13-,16+,17+,19+,20+,21+/m1/s1
InChIKey
HGYMNWYWRJQIDD-DDVMBVCGSA-N
Compound name
methyl (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-hydroxybutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

612.2755 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.28278 238.4
[M+Na]+ 635.26472 236.0
[M-H]- 611.26822 242.2
[M+NH4]+ 630.30932 240.7
[M+K]+ 651.23866 233.4
[M+H-H2O]+ 595.27276 218.0
[M+HCOO]- 657.27370 241.9
[M+CH3COO]- 671.28935 276.2
[M+Na-2H]- 633.25017 275.0
[M]+ 612.27495 273.4
[M]- 612.27605 273.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.