CID 172638766

Chebi:232789

Structural Information

Molecular Formula
C32H53N7O17
SMILES
C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@H](C(=O)O)N)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)O)C(=O)O)NC(=O)[C@@H](C)O[C@H]1[C@@H]([C@H](OC([C@@H]1NC(=O)C)O)CO)O
InChI
InChI=1S/C32H53N7O17/c1-12(25(44)36-14(3)29(48)49)35-28(47)18(8-6-7-17(33)30(50)51)38-21(42)10-9-19(31(52)53)39-26(45)13(2)34-27(46)15(4)55-24-22(37-16(5)41)32(54)56-20(11-40)23(24)43/h12-15,17-20,22-24,32,40,43,54H,6-11,33H2,1-5H3,(H,34,46)(H,35,47)(H,36,44)(H,37,41)(H,38,42)(H,39,45)(H,48,49)(H,50,51)(H,52,53)/t12-,13+,14-,15-,17-,18+,19-,20-,22-,23-,24-,32?/m1/s1
InChIKey
OWOCFWYBECIWPE-YZBHZPTKSA-N
Compound name
(2R,6S)-6-[[(4R)-4-[[(2S)-2-[[(2R)-2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-2-amino-7-[[(2R)-1-[[(1R)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-7-oxoheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

807.3498 Da
Monoisotopic Mass

-6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 808.35708 273.3
[M+Na]+ 830.33902 264.2
[M-H]- 806.34252 277.5
[M+NH4]+ 825.38362 273.0
[M+K]+ 846.31296 265.2
[M+H-H2O]+ 790.34706 254.1
[M+HCOO]- 852.34800 273.4
[M+CH3COO]- 866.36365 276.1
[M+Na-2H]- 828.32447 313.0
[M]+ 807.34925 295.1
[M]- 807.35035 295.1
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.