CID 451606

Ch3-thr-thr-asn-tyr-thr-oh

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)O)NC)O
InChI
InChI=1S/C26H40N6O11/c1-11(33)19(28-4)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/h5-8,11-13,16-17,19-21,28,33-36H,9-10H2,1-4H3,(H2,27,37)(H,29,38)(H,30,41)(H,31,40)(H,32,39)(H,42,43)/t11-,12-,13-,16+,17+,19+,20+,21+/m1/s1
InChIKey
AKFMTLQYOOVFCM-DDVMBVCGSA-N
Compound name
(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-(methylamino)butanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

612.2755 Da
Monoisotopic Mass

-5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.28278 237.8
[M+Na]+ 635.26472 235.2
[M-H]- 611.26822 241.5
[M+NH4]+ 630.30932 239.9
[M+K]+ 651.23866 232.8
[M+H-H2O]+ 595.27276 217.3
[M+HCOO]- 657.27370 241.2
[M+CH3COO]- 671.28935 275.5
[M+Na-2H]- 633.25017 274.4
[M]+ 612.27495 272.3
[M]- 612.27605 272.3
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.