CID 5327573

Bdbm1204

Structural Information

Molecular Formula
C40H47N5O6
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H]([C@H](C(=O)N[C@@H]2[C@@H](CC3=CC=CC=C23)O)NCC4=CC=C(C=C4)CNC(=O)NC5=CC=CC=C5)O
InChI
InChI=1S/C40H47N5O6/c1-40(2,3)51-39(50)44-32(22-26-12-6-4-7-13-26)36(47)35(37(48)45-34-31-17-11-10-14-29(31)23-33(34)46)41-24-27-18-20-28(21-19-27)25-42-38(49)43-30-15-8-5-9-16-30/h4-21,32-36,41,46-47H,22-25H2,1-3H3,(H,44,50)(H,45,48)(H2,42,43,49)/t32-,33+,34-,35+,36+/m0/s1
InChIKey
BINOTCGOOKKVGX-LPMXJBPNSA-N
Compound name
tert-butyl N-[(2S,3R,4R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-1-phenyl-4-[[4-[(phenylcarbamoylamino)methyl]phenyl]methylamino]pentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

693.35266 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 694.35994 253.2
[M+Na]+ 716.34188 245.4
[M-H]- 692.34538 261.2
[M+NH4]+ 711.38648 249.6
[M+K]+ 732.31582 245.3
[M+H-H2O]+ 676.34992 242.2
[M+HCOO]- 738.35086 266.0
[M+CH3COO]- 752.36651 285.4
[M+Na-2H]- 714.32733 251.2
[M]+ 693.35211 250.1
[M]- 693.35321 250.1
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

No patent data available for this compound.