CID 461283

180968-31-4

Structural Information

Molecular Formula
C44H61N5O10
SMILES
CC(C)[C@H]1C(=O)NCCOCCOCCOCCOC2=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/C44H61N5O10/c1-30(2)37-41(51)45-19-20-55-21-22-56-23-24-57-25-26-58-35-17-15-33(16-18-35)28-46-39(43(53)48-37)40(50)36(27-32-11-7-5-8-12-32)47-42(52)38(31(3)4)49-44(54)59-29-34-13-9-6-10-14-34/h5-18,30-31,36-40,46,50H,19-29H2,1-4H3,(H,45,51)(H,47,52)(H,48,53)(H,49,54)/t36-,37-,38-,39+,40+/m0/s1
InChIKey
LRKUSTGJXNLIKZ-PLXHNDKISA-N
Compound name
benzyl N-[(2S)-1-[[(1R,2S)-1-[(16S,19R)-15,18-dioxo-16-propan-2-yl-2,5,8,11-tetraoxa-14,17,20-triazabicyclo[20.2.2]hexacosa-1(24),22,25-trien-19-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

819.44183 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 820.44911 241.7
[M+Na]+ 842.43105 242.1
[M-H]- 818.43455 235.6
[M+NH4]+ 837.47565 240.9
[M+K]+ 858.40499 232.0
[M+H-H2O]+ 802.43909 222.5
[M+HCOO]- 864.44003 242.6
[M+CH3COO]- 878.45568 245.8
[M+Na-2H]- 840.41650 250.4
[M]+ 819.44128 261.8
[M]- 819.44238 261.8
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.