CID 461968

Schembl6445589

Structural Information

Molecular Formula
C32H47N5O8
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CN(CC2=CC=C(C=C2)OC)NC(=O)[C@H](C(C)C)NC(=O)OC)O)NC(=O)OC
InChI
InChI=1S/C32H47N5O8/c1-20(2)27(34-31(41)44-6)29(39)33-25(17-22-11-9-8-10-12-22)26(38)19-37(18-23-13-15-24(43-5)16-14-23)36-30(40)28(21(3)4)35-32(42)45-7/h8-16,20-21,25-28,38H,17-19H2,1-7H3,(H,33,39)(H,34,41)(H,35,42)(H,36,40)/t25-,26-,27-,28-/m0/s1
InChIKey
VUSQAKGRQKBAAC-LJWNLINESA-N
Compound name
methyl N-[(2S)-1-[[(2S,3S)-3-hydroxy-4-[[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-[(4-methoxyphenyl)methyl]amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

629.34247 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 630.34975 253.6
[M+Na]+ 652.33169 254.8
[M-H]- 628.33519 251.5
[M+NH4]+ 647.37629 251.0
[M+K]+ 668.30563 251.1
[M+H-H2O]+ 612.33973 242.3
[M+HCOO]- 674.34067 225.6
[M+CH3COO]- 688.35632 281.2
[M+Na-2H]- 650.31714 243.6
[M]+ 629.34192 226.8
[M]- 629.34302 226.8
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.