CID 16729986

Schembl13538445

Structural Information

Molecular Formula
C49H64N7O9P
SMILES
CCCCOC(=O)[C@H](C)NP(=O)(COC1=CC=CC(=C1)CN2[C@@H]([C@@H]([C@H]([C@H](N(C2=O)CC3=CC4=C(C=C3)NN=C4N)CC5=CC=CC=C5)O)O)CC6=CC=CC=C6)N[C@@H](C)C(=O)OCCCC
InChI
InChI=1S/C49H64N7O9P/c1-5-7-24-63-47(59)33(3)53-66(62,54-34(4)48(60)64-25-8-6-2)32-65-39-21-15-20-37(26-39)30-55-42(28-35-16-11-9-12-17-35)44(57)45(58)43(29-36-18-13-10-14-19-36)56(49(55)61)31-38-22-23-41-40(27-38)46(50)52-51-41/h9-23,26-27,33-34,42-45,57-58H,5-8,24-25,28-32H2,1-4H3,(H3,50,51,52)(H2,53,54,62)/t33-,34-,42+,43+,44-,45-/m0/s1
InChIKey
IYWISKHHNWCDJL-IATWBSCLSA-N
Compound name
butyl (2S)-2-[[[3-[[(4R,5S,6S,7R)-3-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]phenoxy]methyl-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

925.4503 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 926.45758 279.7
[M+Na]+ 948.43952 281.7
[M-H]- 924.44302 274.8
[M+NH4]+ 943.48412 278.7
[M+K]+ 964.41346 260.9
[M+H-H2O]+ 908.44756 253.5
[M+HCOO]- 970.44850 279.4
[M+CH3COO]- 984.46415 282.1
[M+Na-2H]- 946.42497 289.0
[M]+ 925.44975 301.6
[M]- 925.45085 301.6
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