CID 5479379

Bdbm883

Structural Information

Molecular Formula
C45H62N4O9
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=C(C=C1)OCCN2CCOCC2)[C@H](C[C@@H](CC3=CC=C(C=C3)OCCN4CCOCC4)C(=O)N[C@@H]5[C@@H](CC6=CC=CC=C56)O)O
InChI
InChI=1S/C45H62N4O9/c1-45(2,3)58-44(53)46-39(29-33-10-14-37(15-11-33)57-27-21-49-18-24-55-25-19-49)40(50)31-35(43(52)47-42-38-7-5-4-6-34(38)30-41(42)51)28-32-8-12-36(13-9-32)56-26-20-48-16-22-54-23-17-48/h4-15,35,39-42,50-51H,16-31H2,1-3H3,(H,46,53)(H,47,52)/t35-,39+,40+,41-,42+/m1/s1
InChIKey
WGHYNTCTLVBFHI-HATTVXFNSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-1-[4-(2-morpholin-4-ylethoxy)phenyl]-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-oxohexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

802.45166 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 803.45894 274.7
[M+Na]+ 825.44088 262.7
[M-H]- 801.44438 281.8
[M+NH4]+ 820.48548 261.0
[M+K]+ 841.41482 265.2
[M+H-H2O]+ 785.44892 261.6
[M+HCOO]- 847.44986 272.2
[M+CH3COO]- 861.46551 296.5
[M+Na-2H]- 823.42633 296.2
[M]+ 802.45111 302.0
[M]- 802.45221 302.0
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