CID 165366115

1028634-75-4

Structural Information

Molecular Formula
C44H56N6O7
SMILES
CC(C)(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CN(CC2=CC=C(C=C2)C3=CC=CC=N3)NC(=O)[C@H](C(C)(C)C)NC(=O)OCC4=CC=CC=C4)O)NC(=O)OC
InChI
InChI=1S/C44H56N6O7/c1-43(2,3)37(47-41(54)56-7)39(52)46-35(26-30-16-10-8-11-17-30)36(51)28-50(27-31-21-23-33(24-22-31)34-20-14-15-25-45-34)49-40(53)38(44(4,5)6)48-42(55)57-29-32-18-12-9-13-19-32/h8-25,35-38,51H,26-29H2,1-7H3,(H,46,52)(H,47,54)(H,48,55)(H,49,53)/t35-,36-,37+,38+/m0/s1
InChIKey
OMTZDZUBIPBVPB-CDBYGCFJSA-N
Compound name
methyl N-[(2S)-1-[[(2S,3S)-4-[[[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

780.421 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 781.42828 273.8
[M+Na]+ 803.41022 273.4
[M-H]- 779.41372 281.2
[M+NH4]+ 798.45482 263.6
[M+K]+ 819.38416 266.9
[M+H-H2O]+ 763.41826 260.7
[M+HCOO]- 825.41920 284.2
[M+CH3COO]- 839.43485 303.4
[M+Na-2H]- 801.39567 297.5
[M]+ 780.42045 310.6
[M]- 780.42155 310.6
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.