CID 134071940

1405-37-4

Structural Information

Molecular Formula
C24H42N14O8
SMILES
C1CN=C(NC1C2C(=O)NC[C@@H](C(=O)NC(C(=O)N[C@H](C(=O)N/C(=C\NC(=O)N)/C(=O)N2)CNC(=O)[C@H](CCCN)N)CO)N)N
InChI
InChI=1S/C24H42N14O8/c25-4-1-2-10(26)17(40)32-7-13-19(42)34-14(8-33-24(29)46)20(43)38-16(12-3-5-30-23(28)37-12)22(45)31-6-11(27)18(41)36-15(9-39)21(44)35-13/h8,10-13,15-16,39H,1-7,9,25-27H2,(H,31,45)(H,32,40)(H,34,42)(H,35,44)(H,36,41)(H,38,43)(H3,28,30,37)(H3,29,33,46)/b14-8-/t10-,11-,12?,13-,15?,16?/m0/s1
InChIKey
WBHNJMLZXVGDMO-WATBQJLXSA-N
Compound name
(2S)-2,5-diamino-N-[[(5S,8Z,15S)-15-amino-11-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-8-[(carbamoylamino)methylidene]-2-(hydroxymethyl)-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentazacyclohexadec-5-yl]methyl]pentanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

654.331 Da
Monoisotopic Mass

-7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.33828 248.4
[M+Na]+ 677.32022 244.7
[M-H]- 653.32372 231.6
[M+NH4]+ 672.36482 242.5
[M+K]+ 693.29416 235.8
[M+H-H2O]+ 637.32826 219.5
[M+HCOO]- 699.32920 243.6
[M+CH3COO]- 713.34485 247.0
[M+Na-2H]- 675.30567 259.8
[M]+ 654.33045 252.0
[M]- 654.33155 252.0
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.