CID 20055058

Ns00011850

Structural Information

Molecular Formula
C25H43N13O9
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)CO)CO)NC(=O)C[C@H](CCCN)N)N
InChI
InChI=1S/C25H43N13O9/c26-4-1-2-11(27)6-17(41)33-13-7-31-23(46)18(12-3-5-30-24(28)37-12)38-20(43)14(8-32-25(29)47)34-21(44)15(9-39)36-22(45)16(10-40)35-19(13)42/h8,11-13,15-16,18,39-40H,1-7,9-10,26-27H2,(H,31,46)(H,33,41)(H,34,44)(H,35,42)(H,36,45)(H,38,43)(H3,28,30,37)(H3,29,32,47)/b14-8-/t11-,12+,13-,15-,16-,18-/m0/s1
InChIKey
IJLXXTHFOUHWGE-XGRXGJMSSA-N
Compound name
(3S)-3,6-diamino-N-[(3S,6Z,9S,12S,15S)-3-[(6R)-2-amino-1,4,5,6-tetrahydropyrimidin-6-yl]-6-[(carbamoylamino)methylidene]-9,12-bis(hydroxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-15-yl]hexanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

19
Patents

669.3307 Da
Monoisotopic Mass

-6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 670.33798 250.7
[M+Na]+ 692.31992 247.0
[M-H]- 668.32342 233.8
[M+NH4]+ 687.36452 244.6
[M+K]+ 708.29386 236.8
[M+H-H2O]+ 652.32796 221.7
[M+HCOO]- 714.32890 245.7
[M+CH3COO]- 728.34455 249.1
[M+Na-2H]- 690.30537 260.2
[M]+ 669.33015 252.4
[M]- 669.33125 252.4
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

patents stripe