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

literature stripe

Patent stripe

patents stripe