CID 461973

Schembl6450369

Structural Information

Molecular Formula
C31H45N5O8
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CN(CC2=CC=C(C=C2)O)NC(=O)[C@H](C(C)C)NC(=O)OC)O)NC(=O)OC
InChI
InChI=1S/C31H45N5O8/c1-19(2)26(33-30(41)43-5)28(39)32-24(16-21-10-8-7-9-11-21)25(38)18-36(17-22-12-14-23(37)15-13-22)35-29(40)27(20(3)4)34-31(42)44-6/h7-15,19-20,24-27,37-38H,16-18H2,1-6H3,(H,32,39)(H,33,41)(H,34,42)(H,35,40)/t24-,25-,26-,27-/m0/s1
InChIKey
UAXFDRCHYHQMCC-FWEHEUNISA-N
Compound name
methyl N-[(2S)-1-[[(2S,3S)-3-hydroxy-4-[(4-hydroxyphenyl)methyl-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]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

2
Patents

615.32684 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 616.33412 248.8
[M+Na]+ 638.31606 241.1
[M-H]- 614.31956 246.3
[M+NH4]+ 633.36066 243.8
[M+K]+ 654.29000 246.0
[M+H-H2O]+ 598.32410 237.9
[M+HCOO]- 660.32504 219.4
[M+CH3COO]- 674.34069 276.8
[M+Na-2H]- 636.30151 238.9
[M]+ 615.32629 250.0
[M]- 615.32739 250.0
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