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]+ 808.357076 273.3
[M+Na]+ 830.339018 264.2
[M-H]- 806.342524 277.5
[M+NH4]+ 825.383623 273.0
[M+K]+ 846.312958 265.2
[M+H-H2O]+ 790.347060 254.1
[M+HCOO]- 852.348001 273.4
[M+CH3COO]- 866.363651 276.1
[M+Na-2H]- 828.324466 313.0
[M]+ 807.34925142 295.1
[M]- 807.35034858 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.