CID 11072746

Chebi:232790

Structural Information

Molecular Formula
C29H48N6O16
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)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/C29H48N6O16/c1-11(31-24(41)13(3)50-22-20(33-14(4)37)29(49)51-18(10-36)21(22)39)23(40)35-17(28(47)48)8-9-19(38)34-16(7-5-6-15(30)27(45)46)25(42)32-12(2)26(43)44/h11-13,15-18,20-22,29,36,39,49H,5-10,30H2,1-4H3,(H,31,41)(H,32,42)(H,33,37)(H,34,38)(H,35,40)(H,43,44)(H,45,46)(H,47,48)/t11-,12+,13+,15+,16-,17+,18+,20+,21+,22+,29?/m0/s1
InChIKey
SNDIFOBDOCOCIM-XTSFYNSWSA-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-[[(1R)-1-carboxyethyl]amino]-7-oxoheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

736.3127 Da
Monoisotopic Mass

-6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 737.31998 258.9
[M+Na]+ 759.30192 251.6
[M-H]- 735.30542 261.8
[M+NH4]+ 754.34652 259.0
[M+K]+ 775.27586 252.0
[M+H-H2O]+ 719.30996 240.9
[M+HCOO]- 781.31090 259.8
[M+CH3COO]- 795.32655 262.9
[M+Na-2H]- 757.28737 296.5
[M]+ 736.31215 280.7
[M]- 736.31325 280.7
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.