CID 513447

Tvsyel

Structural Information

Molecular Formula
C32H50N6O12
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)N)O
InChI
InChI=1S/C32H50N6O12/c1-15(2)12-22(32(49)50)36-27(44)20(10-11-24(42)43)34-28(45)21(13-18-6-8-19(41)9-7-18)35-29(46)23(14-39)37-31(48)26(16(3)4)38-30(47)25(33)17(5)40/h6-9,15-17,20-23,25-26,39-41H,10-14,33H2,1-5H3,(H,34,45)(H,35,46)(H,36,44)(H,37,48)(H,38,47)(H,42,43)(H,49,50)/t17-,20+,21+,22+,23+,25+,26+/m1/s1
InChIKey
UTRUNSGCNCZSOX-FWKBLXRPSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

710.3487 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 711.35598 256.3
[M+Na]+ 733.33792 252.7
[M-H]- 709.34142 261.6
[M+NH4]+ 728.38252 258.4
[M+K]+ 749.31186 249.2
[M+H-H2O]+ 693.34596 234.8
[M+HCOO]- 755.34690 259.2
[M+CH3COO]- 769.36255 293.2
[M+Na-2H]- 731.32337 294.3
[M]+ 710.34815 292.1
[M]- 710.34925 292.1
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.