CID 91667728

Dtxsid90897421

Structural Information

Molecular Formula
C19H32N4O11
SMILES
C[C@@H](C(=O)N[C@H](CCC(=O)O)C(=O)N)NC(=O)[C@@H](C)O[C@H]([C@H](C=O)NC(=O)C)[C@@H]([C@@H](CO)O)O
InChI
InChI=1S/C19H32N4O11/c1-8(18(32)23-11(17(20)31)4-5-14(28)29)21-19(33)9(2)34-16(15(30)13(27)7-25)12(6-24)22-10(3)26/h6,8-9,11-13,15-16,25,27,30H,4-5,7H2,1-3H3,(H2,20,31)(H,21,33)(H,22,26)(H,23,32)(H,28,29)/t8-,9+,11+,12-,13+,15+,16+/m0/s1
InChIKey
MEJOVVKHFORGKW-HOMBLFBHSA-N
Compound name
(4R)-4-[[(2S)-2-[[(2R)-2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2142
References

0
Patents

492.20676 Da
Monoisotopic Mass

-4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.21404 205.0
[M+Na]+ 515.19598 215.5
[M-H]- 491.19948 221.2
[M+NH4]+ 510.24058 214.3
[M+K]+ 531.16992 210.0
[M+H-H2O]+ 475.20402 204.5
[M+HCOO]- 537.20496 181.9
[M+CH3COO]- 551.22061 246.8
[M+Na-2H]- 513.18143 198.2
[M]+ 492.20621 193.6
[M]- 492.20731 193.6
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.