CID 118711571

Chembl3326336

Structural Information

Molecular Formula
C18H29N5O9
SMILES
C[C@H]([C@@H](C(=O)NCC(=O)NC(C)C(=O)C(=O)NCCC(=O)O)NC(=O)[C@H](C)NC(=O)C)O
InChI
InChI=1S/C18H29N5O9/c1-8(15(29)18(32)19-6-5-13(27)28)22-12(26)7-20-17(31)14(10(3)24)23-16(30)9(2)21-11(4)25/h8-10,14,24H,5-7H2,1-4H3,(H,19,32)(H,20,31)(H,21,25)(H,22,26)(H,23,30)(H,27,28)/t8?,9-,10+,14-/m0/s1
InChIKey
DZXAPRCITMKBAO-GIQXQAFTSA-N
Compound name
3-[[3-[[2-[[(2S,3R)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-2-oxobutanoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

459.19653 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.20381 205.6
[M+Na]+ 482.18575 220.8
[M-H]- 458.18925 224.6
[M+NH4]+ 477.23035 217.2
[M+K]+ 498.15969 213.1
[M+H-H2O]+ 442.19379 206.6
[M+HCOO]- 504.19473 188.3
[M+CH3COO]- 518.21038 245.8
[M+Na-2H]- 480.17120 201.0
[M]+ 459.19598 193.9
[M]- 459.19708 193.9
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.