CID 5327580

Bdbm1212

Structural Information

Molecular Formula
C39H52N4O7
SMILES
CC(C)(C)[C@@H](C(=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)OC)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C39H52N4O7/c1-38(2,3)34(43-37(48)50-39(4,5)6)36(47)41-29(21-24-13-9-8-10-14-24)33(45)32(40-23-25-17-19-27(49-7)20-18-25)35(46)42-31-28-16-12-11-15-26(28)22-30(31)44/h8-20,29-34,40,44-45H,21-23H2,1-7H3,(H,41,47)(H,42,46)(H,43,48)/t29-,30+,31-,32+,33+,34+/m0/s1
InChIKey
RVYGXULVCKOQHN-NOMPHJLISA-N
Compound name
tert-butyl N-[(2S)-1-[[(2S,3R,4R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

688.3836 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 689.39088 258.9
[M+Na]+ 711.37282 251.3
[M-H]- 687.37632 264.0
[M+NH4]+ 706.41742 256.4
[M+K]+ 727.34676 253.3
[M+H-H2O]+ 671.38086 250.0
[M+HCOO]- 733.38180 267.7
[M+CH3COO]- 747.39745 284.5
[M+Na-2H]- 709.35827 280.3
[M]+ 688.38305 258.9
[M]- 688.38415 258.9
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.