CID 3000504

Ns00009837

Structural Information

Molecular Formula
C25H44N14O8
SMILES
C1CN=C(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-MCKTVZHLSA-N
Compound name
(3S)-3,6-diamino-N-[[(2S,5S,8E,11S,15S)-15-amino-11-[(6R)-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]hexanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

668.3467 Da
Monoisotopic Mass

-7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.35398 251.3
[M+Na]+ 691.33592 247.6
[M-H]- 667.33942 234.5
[M+NH4]+ 686.38052 245.4
[M+K]+ 707.30986 238.5
[M+H-H2O]+ 651.34396 222.3
[M+HCOO]- 713.34490 246.4
[M+CH3COO]- 727.36055 249.7
[M+Na-2H]- 689.32137 262.8
[M]+ 668.34615 254.9
[M]- 668.34725 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.