CID 476728

Ettalvcd

Structural Information

Molecular Formula
C34H58N8O15S
SMILES
C[C@H]([C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CCC(=O)O)N)O
InChI
InChI=1S/C34H58N8O15S/c1-13(2)10-19(29(51)40-24(14(3)4)31(53)39-21(12-58)30(52)38-20(34(56)57)11-23(47)48)37-27(49)15(5)36-32(54)25(16(6)43)42-33(55)26(17(7)44)41-28(50)18(35)8-9-22(45)46/h13-21,24-26,43-44,58H,8-12,35H2,1-7H3,(H,36,54)(H,37,49)(H,38,52)(H,39,53)(H,40,51)(H,41,50)(H,42,55)(H,45,46)(H,47,48)(H,56,57)/t15-,16+,17+,18-,19-,20-,21-,24-,25-,26-/m0/s1
InChIKey
BFQYCNDFDRMFTR-OCNWBBHLSA-N
Compound name
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

850.3742 Da
Monoisotopic Mass

-5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 851.38148 278.8
[M+Na]+ 873.36342 271.1
[M-H]- 849.36692 287.0
[M+NH4]+ 868.40802 280.3
[M+K]+ 889.33736 268.7
[M+H-H2O]+ 833.37146 257.4
[M+HCOO]- 895.37240 280.3
[M+CH3COO]- 909.38805 282.5
[M+Na-2H]- 871.34887 321.3
[M]+ 850.37365 315.1
[M]- 850.37475 315.1
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.