CID 462201

Lb71350

Structural Information

Molecular Formula
C33H45N3O8S
SMILES
CC(C)[C@H](C(=O)C1=CC=CC=C1)NC(=O)C[C@@H]2[C@H](O2)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)(C)S(=O)(=O)C)NC(=O)OC(C)C
InChI
InChI=1S/C33H45N3O8S/c1-20(2)27(28(38)23-16-12-9-13-17-23)35-26(37)19-25-29(44-25)24(18-22-14-10-8-11-15-22)34-31(39)30(33(5,6)45(7,41)42)36-32(40)43-21(3)4/h8-17,20-21,24-25,27,29-30H,18-19H2,1-7H3,(H,34,39)(H,35,37)(H,36,40)/t24-,25+,27+,29+,30+/m0/s1
InChIKey
ISHSAXQRFWKOGL-TYRXYZALSA-N
Compound name
propan-2-yl N-[(2R)-3-methyl-1-[[(1S)-1-[(2R,3R)-3-[2-[[(2R)-3-methyl-1-oxo-1-phenylbutan-2-yl]amino]-2-oxoethyl]oxiran-2-yl]-2-phenylethyl]amino]-3-methylsulfonyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

643.2927 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 644.29998 233.3
[M+Na]+ 666.28192 229.3
[M-H]- 642.28542 240.6
[M+NH4]+ 661.32652 226.8
[M+K]+ 682.25586 229.9
[M+H-H2O]+ 626.28996 225.5
[M+HCOO]- 688.29090 240.4
[M+CH3COO]- 702.30655 273.6
[M+Na-2H]- 664.26737 230.3
[M]+ 643.29215 241.8
[M]- 643.29325 241.8
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.