CID 129903190

3-[[3-[[2-[[(2s,3r)-2-[[(2s,3r)-2-acetamido-3-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]acetyl]amino]-4-hydroxy-2-oxo-butanoyl]amino]propanoic acid

Structural Information

Molecular Formula
C21H35N5O10
SMILES
CC[C@@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)NC(CO)C(=O)C(=O)NCCC(=O)O)NC(=O)C
InChI
InChI=1S/C21H35N5O10/c1-5-10(2)16(24-12(4)29)20(35)26-17(11(3)28)19(34)23-8-14(30)25-13(9-27)18(33)21(36)22-7-6-15(31)32/h10-11,13,16-17,27-28H,5-9H2,1-4H3,(H,22,36)(H,23,34)(H,24,29)(H,25,30)(H,26,35)(H,31,32)/t10-,11-,13?,16+,17+/m1/s1
InChIKey
DHZHBYRNLOFGKT-GOIQCTEFSA-N
Compound name
3-[[3-[[2-[[(2S,3R)-2-[[(2S,3R)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-hydroxy-2-oxobutanoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

517.2384 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.24568 213.9
[M+Na]+ 540.22762 227.3
[M-H]- 516.23112 232.7
[M+NH4]+ 535.27222 225.1
[M+K]+ 556.20156 221.5
[M+H-H2O]+ 500.23566 213.9
[M+HCOO]- 562.23660 191.4
[M+CH3COO]- 576.25225 255.5
[M+Na-2H]- 538.21307 207.8
[M]+ 517.23785 201.7
[M]- 517.23895 201.7
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.