CID 135564597

Capstat

Structural Information

Molecular Formula
C25H44N14O8
SMILES
C1CNC(=N[C@H]1[C@H]2C(=O)NC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N/C(=C\NC(=O)N)/C(=O)N2)CNC(=O)C[C@H](CCCN)N)CO)N)N
InChI
InChI=1S/C25H44N14O8/c26-4-1-2-11(27)6-17(41)32-8-14-20(43)35-15(9-34-25(30)47)21(44)39-18(13-3-5-31-24(29)38-13)23(46)33-7-12(28)19(42)37-16(10-40)22(45)36-14/h9,11-14,16,18,40H,1-8,10,26-28H2,(H,32,41)(H,33,46)(H,35,43)(H,36,45)(H,37,42)(H,39,44)(H3,29,31,38)(H3,30,34,47)/b15-9-/t11-,12-,13+,14-,16-,18-/m0/s1
InChIKey
JNIIDKODPGHQSS-MPSMQSNBSA-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-(hydroxymethyl)-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

1
References

135
Patents

668.3467 Da
Monoisotopic Mass

-7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.353976 251.3
[M+Na]+ 691.335918 247.6
[M-H]- 667.339424 234.5
[M+NH4]+ 686.380523 245.4
[M+K]+ 707.309858 238.5
[M+H-H2O]+ 651.343960 222.3
[M+HCOO]- 713.344901 246.4
[M+CH3COO]- 727.360551 249.7
[M+Na-2H]- 689.321366 262.8
[M]+ 668.34615142 254.9
[M]- 668.34724858 254.9
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.