CID 484305

Chembl302958

Structural Information

Molecular Formula
C45H57N7O8
SMILES
CC(C)[C@H]1C(=O)NCCCOC2=CC=C(C[C@@H](C(=O)N1)NC(=O)[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC4=CNC5=CC=CC=C54)NC(=O)C)O)C=C2
InChI
InChI=1S/C45H57N7O8/c1-26(2)38-43(57)46-20-11-21-60-32-18-16-30(17-19-32)23-36(41(55)51-38)50-45(59)40(54)35(22-29-12-7-6-8-13-29)49-44(58)39(27(3)4)52-42(56)37(48-28(5)53)24-31-25-47-34-15-10-9-14-33(31)34/h6-10,12-19,25-27,35-40,47,54H,11,20-24H2,1-5H3,(H,46,57)(H,48,53)(H,49,58)(H,50,59)(H,51,55)(H,52,56)/t35-,36-,37-,38-,39-,40+/m0/s1
InChIKey
NEFLBYBCIDVAIQ-BYAJYZPISA-N
Compound name
(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S,3R)-4-[[(8S,11S)-7,10-dioxo-8-propan-2-yl-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

823.4269 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 824.43418 272.2
[M+Na]+ 846.41612 275.1
[M-H]- 822.41962 269.5
[M+NH4]+ 841.46072 273.1
[M+K]+ 862.39006 262.9
[M+H-H2O]+ 806.42416 246.2
[M+HCOO]- 868.42510 273.8
[M+CH3COO]- 882.44075 276.3
[M+Na-2H]- 844.40157 283.0
[M]+ 823.42635 304.9
[M]- 823.42745 304.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.