CID 3011844

(4s,6s)-6-formyl-4-[[(2r)-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]-4-methyl-pentanoyl]amino]-5-oxo-non-8-ynoic acid

Structural Information

Molecular Formula
C34H49N5O15S
SMILES
CC(C)C[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)[C@@H](CC#C)C=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/C34H49N5O15S/c1-5-6-19(17-40)30(50)20(7-10-26(42)43)36-33(53)23(15-18(2)3)39-32(52)22(13-14-55-4)38-31(51)21(8-11-27(44)45)37-34(54)24(16-29(48)49)35-25(41)9-12-28(46)47/h1,17-24H,6-16H2,2-4H3,(H,35,41)(H,36,53)(H,37,54)(H,38,51)(H,39,52)(H,42,43)(H,44,45)(H,46,47)(H,48,49)/t19-,20-,21-,22-,23+,24-/m0/s1
InChIKey
RBJQSWNYVIKGDE-OVUYMFTPSA-N
Compound name
(4S,6S)-4-[[(2R)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]butanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-6-formyl-5-oxonon-8-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

799.2946 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 800.30188 269.2
[M+Na]+ 822.28382 264.4
[M-H]- 798.28732 269.5
[M+NH4]+ 817.32842 269.2
[M+K]+ 838.25776 258.1
[M+H-H2O]+ 782.29186 250.2
[M+HCOO]- 844.29280 269.9
[M+CH3COO]- 858.30845 295.3
[M+Na-2H]- 820.26927 300.1
[M]+ 799.29405 297.5
[M]- 799.29515 297.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.