CID 3011853

(4s,6s)-6-formyl-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]-5-oxo-octanoic acid

Structural Information

Molecular Formula
C32H47N5O17S
SMILES
CC[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/C32H47N5O17S/c1-3-16(15-38)28(50)17(4-8-23(40)41)34-29(51)18(5-9-24(42)43)35-31(53)20(12-13-55-2)37-30(52)19(6-10-25(44)45)36-32(54)21(14-27(48)49)33-22(39)7-11-26(46)47/h15-21H,3-14H2,1-2H3,(H,33,39)(H,34,51)(H,35,53)(H,36,54)(H,37,52)(H,40,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49)/t16-,17-,18-,19-,20-,21-/m0/s1
InChIKey
PNCIFEXITIMJFV-PXQJOHHUSA-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-formyl-5-oxooctanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

805.26874 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 806.27602 251.9
[M+Na]+ 828.25796 246.2
[M-H]- 804.26146 257.7
[M+NH4]+ 823.30256 253.1
[M+K]+ 844.23190 241.2
[M+H-H2O]+ 788.26600 232.5
[M+HCOO]- 850.26694 254.1
[M+CH3COO]- 864.28259 298.8
[M+Na-2H]- 826.24341 288.3
[M]+ 805.26819 281.4
[M]- 805.26929 281.4
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.