CID 461288

180968-38-1

Structural Information

Molecular Formula
C40H53N5O7
SMILES
CC(C)[C@H]1C(=O)NCCCCOC2=CC=CC(=C2)CN[C@@H](C(=O)N1)[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)C)NC(=O)OCC4=CC=CC=C4)O
InChI
InChI=1S/C40H53N5O7/c1-26(2)33-37(47)41-20-11-12-21-51-31-19-13-18-30(22-31)24-42-35(39(49)44-33)36(46)32(23-28-14-7-5-8-15-28)43-38(48)34(27(3)4)45-40(50)52-25-29-16-9-6-10-17-29/h5-10,13-19,22,26-27,32-36,42,46H,11-12,20-21,23-25H2,1-4H3,(H,41,47)(H,43,48)(H,44,49)(H,45,50)/t32-,33-,34-,35+,36+/m0/s1
InChIKey
CSURAROSZFOMBV-YQYWCZHNSA-N
Compound name
benzyl N-[(2S)-1-[[(1R,2S)-1-[(9S,12R)-8,11-dioxo-9-propan-2-yl-2-oxa-7,10,13-triazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-12-yl]-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

715.3945 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 716.40178 257.4
[M+Na]+ 738.38372 248.5
[M-H]- 714.38722 254.0
[M+NH4]+ 733.42832 242.8
[M+K]+ 754.35766 248.0
[M+H-H2O]+ 698.39176 249.8
[M+HCOO]- 760.39270 252.7
[M+CH3COO]- 774.40835 274.2
[M+Na-2H]- 736.36917 290.9
[M]+ 715.39395 245.7
[M]- 715.39505 245.7
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.