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
1
Annotation Hits

1
References

0
Patents

668.3467 Da
Monoisotopic Mass

-7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.35398 242.2
[M+Na]+ 691.33592 246.9
[M+NH4]+ 686.38052 246.6
[M+K]+ 707.30986 241.8
[M-H]- 667.33942 239.6
[M+Na-2H]- 689.32137 255.6
[M]+ 668.34615 244.9
[M]- 668.34725 244.9
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.