CID 16729994

Schembl13538489

Structural Information

Molecular Formula
C49H56N7O8P
SMILES
CCOC(=O)[C@H](C)NP(=O)(CCCNC(=O)C1=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)OC7=CC=CC=C7
InChI
InChI=1S/C49H56N7O8P/c1-3-63-48(60)33(2)54-65(62,64-39-21-11-6-12-22-39)26-14-25-51-47(59)38-20-13-19-36(27-38)31-55-42(29-34-15-7-4-8-16-34)44(57)45(58)43(30-35-17-9-5-10-18-35)56(49(55)61)32-37-23-24-41-40(28-37)46(50)53-52-41/h4-13,15-24,27-28,33,42-45,57-58H,3,14,25-26,29-32H2,1-2H3,(H,51,59)(H,54,62)(H3,50,52,53)/t33-,42+,43+,44-,45-,65?/m0/s1
InChIKey
MGKCLPIERAOBKD-SHPCYSPMSA-N
Compound name
ethyl (2S)-2-[[3-[[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]benzoyl]amino]propyl-phenoxyphosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

901.3928 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 902.40008 269.0
[M+Na]+ 924.38202 272.7
[M-H]- 900.38552 264.6
[M+NH4]+ 919.42662 268.8
[M+K]+ 940.35596 252.2
[M+H-H2O]+ 884.39006 242.6
[M+HCOO]- 946.39100 269.7
[M+CH3COO]- 960.40665 272.6
[M+Na-2H]- 922.36747 278.1
[M]+ 901.39225 293.9
[M]- 901.39335 293.9
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

patents stripe