CID 3011852

(4s,6s)-4-[[(2s)-5-hydroxy-2-[[(2s)-2-[[(2s)-5-hydroxy-2-[[(2s)-4-hydroxy-2-[(4-hydroxy-4-oxo-butanoyl)amino]-4-oxo-butanoyl]amino]-5-oxo-pentanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-5-oxo-pentanoyl]amino]-6-methyl-5,7-dioxo-heptanoic acid

Structural Information

Molecular Formula
C31H45N5O17S
SMILES
C[C@@H](C=O)C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O
InChI
InChI=1S/C31H45N5O17S/c1-15(14-37)27(49)16(3-7-22(39)40)33-28(50)17(4-8-23(41)42)34-30(52)19(11-12-54-2)36-29(51)18(5-9-24(43)44)35-31(53)20(13-26(47)48)32-21(38)6-10-25(45)46/h14-20H,3-13H2,1-2H3,(H,32,38)(H,33,50)(H,34,52)(H,35,53)(H,36,51)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)/t15-,16-,17-,18-,19-,20-/m0/s1
InChIKey
LROCGJDCVWVJRN-RABCQHRBSA-N
Compound name
(4S,6S)-4-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]butanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanoyl]amino]-6-methyl-5,7-dioxoheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

791.2531 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 792.26038 249.2
[M+Na]+ 814.24232 243.5
[M-H]- 790.24582 254.9
[M+NH4]+ 809.28692 250.4
[M+K]+ 830.21626 238.6
[M+H-H2O]+ 774.25036 229.9
[M+HCOO]- 836.25130 251.5
[M+CH3COO]- 850.26695 296.6
[M+Na-2H]- 812.22777 285.5
[M]+ 791.25255 278.8
[M]- 791.25365 278.8
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.