CID 484182

Schembl7298448

Structural Information

Molecular Formula
C42H48N4O7
SMILES
CC[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](CC)NC(=O)OCC4=CC=CC=C4)NC(=O)OCC5=CC=CC=C5
InChI
InChI=1S/C42H48N4O7/c1-3-33(45-41(49)51-27-31-21-13-7-14-22-31)39(47)43-35(25-29-17-9-5-10-18-29)37-38(53-37)36(26-30-19-11-6-12-20-30)44-40(48)34(4-2)46-42(50)52-28-32-23-15-8-16-24-32/h5-24,33-38H,3-4,25-28H2,1-2H3,(H,43,47)(H,44,48)(H,45,49)(H,46,50)/t33-,34-,35-,36-,37-,38+/m0/s1
InChIKey
UANRZUGNXMJNJV-RHIIWVEJSA-N
Compound name
benzyl N-[(2S)-1-oxo-1-[[(1S)-2-phenyl-1-[(2S,3R)-3-[(1S)-2-phenyl-1-[[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]amino]ethyl]oxiran-2-yl]ethyl]amino]butan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

720.3523 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.35958 252.7
[M+Na]+ 743.34152 246.1
[M-H]- 719.34502 264.5
[M+NH4]+ 738.38612 241.4
[M+K]+ 759.31546 246.3
[M+H-H2O]+ 703.34956 241.0
[M+HCOO]- 765.35050 268.3
[M+CH3COO]- 779.36615 288.2
[M+Na-2H]- 741.32697 249.1
[M]+ 720.35175 256.9
[M]- 720.35285 256.9
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.