CID 484191

1,6-diphenyl-2(s),5(s)-di[n-[2(s)-n(benzyloxycarbonyl)amino-3-methythiopropanoyl]amino]-3,4-cis-epoxyhexane

Structural Information

Molecular Formula
C42H46N4O7S2
SMILES
CC(=S)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H]2[C@H](O2)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(=S)C)NC(=O)OCC4=CC=CC=C4)NC(=O)OCC5=CCCC=C5
InChI
InChI=1S/C42H46N4O7S2/c1-27(54)35(45-41(49)51-25-31-19-11-5-12-20-31)39(47)43-33(23-29-15-7-3-8-16-29)37-38(53-37)34(24-30-17-9-4-10-18-30)44-40(48)36(28(2)55)46-42(50)52-26-32-21-13-6-14-22-32/h3-5,7-13,15-22,33-38H,6,14,23-26H2,1-2H3,(H,43,47)(H,44,48)(H,45,49)(H,46,50)/t33-,34-,35-,36-,37+,38-/m0/s1
InChIKey
GGIDZNOZGHAMRH-WRQFUQGOSA-N
Compound name
benzyl N-[(2R)-1-[[(1S)-1-[(2R,3S)-3-[(1S)-1-[[(2R)-2-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)-3-sulfanylidenebutanoyl]amino]-2-phenylethyl]oxiran-2-yl]-2-phenylethyl]amino]-1-oxo-3-sulfanylidenebutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

782.28076 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 783.28804 250.1
[M+Na]+ 805.26998 241.3
[M-H]- 781.27348 259.2
[M+NH4]+ 800.31458 237.0
[M+K]+ 821.24392 240.0
[M+H-H2O]+ 765.27802 240.8
[M+HCOO]- 827.27896 253.7
[M+CH3COO]- 841.29461 293.6
[M+Na-2H]- 803.25543 247.9
[M]+ 782.28021 253.8
[M]- 782.28131 253.8
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.