CID 6481580

(2s,6r)-2-amino-6-[[(4s)-4-[[(2s)-2-(butanoylamino)propanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]-7-[[(1s)-2-hydroxy-1-methyl-2-oxo-ethyl]amino]-7-oxo-heptanoic acid

Structural Information

Molecular Formula
C22H37N5O10
SMILES
CCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)N[C@H](CCC[C@@H](C(=O)O)N)C(=O)N[C@@H](C)C(=O)O)C(=O)O
InChI
InChI=1S/C22H37N5O10/c1-4-6-16(28)24-11(2)18(30)27-15(22(36)37)9-10-17(29)26-14(8-5-7-13(23)21(34)35)19(31)25-12(3)20(32)33/h11-15H,4-10,23H2,1-3H3,(H,24,28)(H,25,31)(H,26,29)(H,27,30)(H,32,33)(H,34,35)(H,36,37)/t11-,12-,13-,14+,15-/m0/s1
InChIKey
XSXJZYVXBUBEHO-LXFSFDBISA-N
Compound name
(2S,6R)-2-amino-6-[[(4S)-4-[[(2S)-2-(butanoylamino)propanoyl]amino]-4-carboxybutanoyl]amino]-7-[[(1S)-1-carboxyethyl]amino]-7-oxoheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

531.254 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.26128 211.6
[M+Na]+ 554.24322 224.7
[M-H]- 530.24672 229.5
[M+NH4]+ 549.28782 221.8
[M+K]+ 570.21716 219.0
[M+H-H2O]+ 514.25126 211.1
[M+HCOO]- 576.25220 188.0
[M+CH3COO]- 590.26785 258.6
[M+Na-2H]- 552.22867 205.3
[M]+ 531.25345 198.7
[M]- 531.25455 198.7
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.