CID 135508550

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]2CCNC(=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-GOTGUIIGSA-N
Compound name
(3S)-3,6-diamino-N-[[(2S,5S,8Z,11S,15S)-15-amino-11-[(4R)-2-amino-1,4,5,6-tetrahydropyrimidin-4-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
1
Annotation Hits

4
References

0
Patents

652.35175 Da
Monoisotopic Mass

-6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.35903 241.1
[M+Na]+ 675.34097 245.6
[M+NH4]+ 670.38557 245.3
[M+K]+ 691.31491 240.5
[M-H]- 651.34447 238.3
[M+Na-2H]- 673.32642 254.2
[M]+ 652.35120 243.6
[M]- 652.35230 243.6
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.