CID 5327586

Bdbm1218

Structural Information

Molecular Formula
C43H52N4O7
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)CCC5=CC=CC=C5O
InChI
InChI=1S/C43H52N4O7/c1-43(2,3)40(46-36(50)23-20-29-14-9-11-17-34(29)48)42(53)45-33(24-27-12-6-5-7-13-27)39(51)38(44-26-28-18-21-31(54-4)22-19-28)41(52)47-37-32-16-10-8-15-30(32)25-35(37)49/h5-19,21-22,33,35,37-40,44,48-49,51H,20,23-26H2,1-4H3,(H,45,53)(H,46,50)(H,47,52)/t33-,35+,37-,38+,39+,40+/m0/s1
InChIKey
YMNDBCNMYBNUHW-FIWFIFAZSA-N
Compound name
(2S)-N-[(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]-2-[3-(2-hydroxyphenyl)propanoylamino]-3,3-dimethylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

736.3836 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 737.39088 265.6
[M+Na]+ 759.37282 256.7
[M-H]- 735.37632 272.1
[M+NH4]+ 754.41742 259.7
[M+K]+ 775.34676 257.4
[M+H-H2O]+ 719.38086 255.1
[M+HCOO]- 781.38180 274.0
[M+CH3COO]- 795.39745 292.0
[M+Na-2H]- 757.35827 291.1
[M]+ 736.38305 303.0
[M]- 736.38415 303.0
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.