CID 16729987

Bis-l-alanine, n-[[[3-[[(4r,5s,6s,7r)-3-[(3-amino-1h-indazol-5-yl)methyl]hexahydro-5,6-dihydroxy-2-oxo-4,7-bis(phenylmethyl)-1h-1,3-diazepin-1-yl]methyl]phenoxy]methyl]phosphinyl]-, ethyl ester

Structural Information

Molecular Formula
C45H56N7O9P
SMILES
CCOC(=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)OCC
InChI
InChI=1S/C45H56N7O9P/c1-5-59-43(55)29(3)49-62(58,50-30(4)44(56)60-6-2)28-61-35-19-13-18-33(22-35)26-51-38(24-31-14-9-7-10-15-31)40(53)41(54)39(25-32-16-11-8-12-17-32)52(45(51)57)27-34-20-21-37-36(23-34)42(46)48-47-37/h7-23,29-30,38-41,53-54H,5-6,24-28H2,1-4H3,(H3,46,47,48)(H2,49,50,58)/t29-,30-,38+,39+,40-,41-/m0/s1
InChIKey
LCFOHRVTJGRXLE-DSGKESRASA-N
Compound name
ethyl (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-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

869.3877 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 870.39498 268.8
[M+Na]+ 892.37692 270.7
[M-H]- 868.38042 263.9
[M+NH4]+ 887.42152 267.8
[M+K]+ 908.35086 250.5
[M+H-H2O]+ 852.38496 242.9
[M+HCOO]- 914.38590 268.8
[M+CH3COO]- 928.40155 271.7
[M+Na-2H]- 890.36237 277.8
[M]+ 869.38715 290.7
[M]- 869.38825 290.7
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.