CID 461290

180968-39-2

Structural Information

Molecular Formula
C42H57N5O9
SMILES
CC(C)[C@H]1C(=O)NCCOCCOCCOC2=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/C42H57N5O9/c1-28(2)35-39(49)43-18-19-53-20-21-54-22-23-55-33-17-11-16-32(24-33)26-44-37(41(51)46-35)38(48)34(25-30-12-7-5-8-13-30)45-40(50)36(29(3)4)47-42(52)56-27-31-14-9-6-10-15-31/h5-17,24,28-29,34-38,44,48H,18-23,25-27H2,1-4H3,(H,43,49)(H,45,50)(H,46,51)(H,47,52)/t34-,35-,36-,37+,38+/m0/s1
InChIKey
ZPJNIOPWFOKSJR-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[17.3.1]tricosa-1(22),19(23),20-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

0
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 286.7
[M+Na]+ 798.40487 287.7
[M-H]- 774.40837 281.9
[M+NH4]+ 793.44947 286.0
[M+K]+ 814.37881 273.4
[M+H-H2O]+ 758.41291 259.1
[M+HCOO]- 820.41385 286.5
[M+CH3COO]- 834.42950 289.2
[M+Na-2H]- 796.39032 302.6
[M]+ 775.41510 311.4
[M]- 775.41620 311.4
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.