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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.