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

literature stripe

Patent stripe

patents stripe