CID 135445720

Lx4y75doa7

Structural Information

Molecular Formula
C21H36N8O7
SMILES
C[C@@H](C=O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H]([C@@H]1CCNC(=N1)N)NC(=O)N[C@@H](CC(C)C)C(=O)O
InChI
InChI=1S/C21H36N8O7/c1-10(2)8-14(19(34)35)28-21(36)29-16(12-6-7-24-20(23)27-12)18(33)26-13(4-5-15(22)31)17(32)25-11(3)9-30/h9-14,16H,4-8H2,1-3H3,(H2,22,31)(H,25,32)(H,26,33)(H,34,35)(H3,23,24,27)(H2,28,29,36)/t11-,12-,13-,14-,16-/m0/s1
InChIKey
IJWCGVPEDDQUDE-YGJAXBLXSA-N
Compound name
(2S)-2-[[(1S)-2-[[(2S)-5-amino-1,5-dioxo-1-[[(2S)-1-oxopropan-2-yl]amino]pentan-2-yl]amino]-1-[(4S)-2-amino-1,4,5,6-tetrahydropyrimidin-4-yl]-2-oxoethyl]carbamoylamino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

20
References

0
Patents

512.2707 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.27798 222.1
[M+Na]+ 535.25992 220.1
[M-H]- 511.26342 218.8
[M+NH4]+ 530.30452 211.1
[M+K]+ 551.23386 216.5
[M+H-H2O]+ 495.26796 202.0
[M+HCOO]- 557.26890 190.5
[M+CH3COO]- 571.28455 259.3
[M+Na-2H]- 533.24537 250.8
[M]+ 512.27015 250.1
[M]- 512.27125 250.1
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.