CID 20055057

Ns00011852

Structural Information

Molecular Formula
C25H43N13O11
SMILES
C1[C@@H](NC(=N[C@H]1O)N)[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]([C@@H](CCN)O)N
InChI
InChI=1S/C25H43N13O11/c26-2-1-15(41)9(27)3-16(42)32-11-5-30-23(48)18(10-4-17(43)37-24(28)36-10)38-20(45)12(6-31-25(29)49)33-21(46)13(7-39)35-22(47)14(8-40)34-19(11)44/h6,9-11,13-15,17-18,39-41,43H,1-5,7-8,26-27H2,(H,30,48)(H,32,42)(H,33,46)(H,34,44)(H,35,47)(H,38,45)(H3,28,36,37)(H3,29,31,49)/b12-6-/t9-,10-,11+,13+,14+,15-,17+,18+/m1/s1
InChIKey
JCTPGOAHEVLZAB-PRPOONDPSA-N
Compound name
(3R,4R)-3,6-diamino-N-[(3S,6Z,9S,12S,15S)-3-[(4S,6R)-2-amino-4-hydroxy-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]-4-hydroxyhexanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

45
Patents

701.3205 Da
Monoisotopic Mass

-7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 702.32778 251.3
[M+Na]+ 724.30972 246.6
[M-H]- 700.31322 235.4
[M+NH4]+ 719.35432 245.1
[M+K]+ 740.28366 237.2
[M+H-H2O]+ 684.31776 222.5
[M+HCOO]- 746.31870 246.1
[M+CH3COO]- 760.33435 249.4
[M+Na-2H]- 722.29517 261.9
[M]+ 701.31995 251.6
[M]- 701.32105 251.6
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