CID 20055082

Unii-2yp3ryc823

Structural Information

Molecular Formula
C25H44N14O7
SMILES
C[C@H]1C(=O)N[C@H](C(=O)N/C(=C\NC(=O)N)/C(=O)N[C@H](C(=O)NC[C@@H](C(=O)N1)N)[C@@H]2CCN=C(N2)N)CNC(=O)C[C@H](CCCN)N
InChI
InChI=1S/C25H44N14O7/c1-11-19(41)36-15(9-32-17(40)7-12(27)3-2-5-26)21(43)37-16(10-34-25(30)46)22(44)39-18(14-4-6-31-24(29)38-14)23(45)33-8-13(28)20(42)35-11/h10-15,18H,2-9,26-28H2,1H3,(H,32,40)(H,33,45)(H,35,42)(H,36,41)(H,37,43)(H,39,44)(H3,29,31,38)(H3,30,34,46)/b16-10-/t11-,12-,13-,14-,15-,18-/m0/s1
InChIKey
FRXNXDHFQYZYNA-NKPYFLAHSA-N
Compound name
(3S)-3,6-diamino-N-[[(2S,5S,8Z,11S,15S)-15-amino-11-[(6S)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-8-[(carbamoylamino)methylidene]-2-methyl-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentazacyclohexadec-5-yl]methyl]hexanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

0
Patents

652.35175 Da
Monoisotopic Mass

-6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.35903 252.8
[M+Na]+ 675.34097 249.6
[M-H]- 651.34447 236.0
[M+NH4]+ 670.38557 247.1
[M+K]+ 691.31491 239.8
[M+H-H2O]+ 635.34901 223.7
[M+HCOO]- 697.34995 248.1
[M+CH3COO]- 711.36560 251.4
[M+Na-2H]- 673.32642 264.2
[M]+ 652.35120 258.1
[M]- 652.35230 258.1
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.