CID 461282

180968-29-0

Structural Information

Molecular Formula
C42H57N5O9
SMILES
CC(C)[C@H]1C(=O)NCCOCCOCCOC2=CC=C(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)C=C2
InChI
InChI=1S/C42H57N5O9/c1-28(2)35-39(49)43-19-20-53-21-22-54-23-24-55-33-17-15-31(16-18-33)26-44-37(41(51)46-35)38(48)34(25-30-11-7-5-8-12-30)45-40(50)36(29(3)4)47-42(52)56-27-32-13-9-6-10-14-32/h5-18,28-29,34-38,44,48H,19-27H2,1-4H3,(H,43,49)(H,45,50)(H,46,51)(H,47,52)/t34-,35-,36-,37+,38+/m0/s1
InChIKey
BOMYVDPSYNOFDI-LOFFRUMASA-N
Compound name
benzyl N-[(2S)-1-[[(1R,2S)-1-[(13S,16R)-12,15-dioxo-13-propan-2-yl-2,5,8-trioxa-11,14,17-triazabicyclo[17.2.2]tricosa-1(21),19,22-trien-16-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

7
Patents

775.41565 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 776.42293 248.8
[M+Na]+ 798.40487 249.8
[M-H]- 774.40837 242.5
[M+NH4]+ 793.44947 248.0
[M+K]+ 814.37881 237.5
[M+H-H2O]+ 758.41291 227.1
[M+HCOO]- 820.41385 249.5
[M+CH3COO]- 834.42950 252.6
[M+Na-2H]- 796.39032 256.9
[M]+ 775.41510 270.2
[M]- 775.41620 270.2
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