CID 129903256

4-[[(2s)-2-[[(2s,3r)-2-[[(2s,3r)-2-acetamido-3-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]propanoyl]amino]-6-(2-carboxyethylamino)-5,6-dioxo-hexanoic acid

Structural Information

Molecular Formula
C24H39N5O11
SMILES
CC[C@@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)NC(CCC(=O)O)C(=O)C(=O)NCCC(=O)O)NC(=O)C
InChI
InChI=1S/C24H39N5O11/c1-6-11(2)18(27-14(5)31)22(38)29-19(13(4)30)23(39)26-12(3)21(37)28-15(7-8-16(32)33)20(36)24(40)25-10-9-17(34)35/h11-13,15,18-19,30H,6-10H2,1-5H3,(H,25,40)(H,26,39)(H,27,31)(H,28,37)(H,29,38)(H,32,33)(H,34,35)/t11-,12+,13-,15?,18+,19+/m1/s1
InChIKey
WNRPYQNCKYRXHV-OCXKEZMDSA-N
Compound name
4-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-6-(2-carboxyethylamino)-5,6-dioxohexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

573.2646 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 574.27188 219.8
[M+Na]+ 596.25382 233.4
[M-H]- 572.25732 240.8
[M+NH4]+ 591.29842 234.7
[M+K]+ 612.22776 229.7
[M+H-H2O]+ 556.26186 220.7
[M+HCOO]- 618.26280 192.4
[M+CH3COO]- 632.27845 267.0
[M+Na-2H]- 594.23927 260.9
[M]+ 573.26405 209.2
[M]- 573.26515 209.2
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.