CID 122129562

100900-21-8

Structural Information

Molecular Formula
C34H39N5O7
SMILES
C[C@@H](C(=O)NCC(=O)NC(=O)[C@@H]1CCCN1C2=CC3=CC=CC=C3C(=C2)OC)NC(=O)[C@@H]4CCCN4C(=O)OCC5=CC=CC=C5
InChI
InChI=1S/C34H39N5O7/c1-22(36-32(42)28-15-9-17-39(28)34(44)46-21-23-10-4-3-5-11-23)31(41)35-20-30(40)37-33(43)27-14-8-16-38(27)25-18-24-12-6-7-13-26(24)29(19-25)45-2/h3-7,10-13,18-19,22,27-28H,8-9,14-17,20-21H2,1-2H3,(H,35,41)(H,36,42)(H,37,40,43)/t22-,27-,28-/m0/s1
InChIKey
UDKUGLWNVKOFSM-FAQZDJIUSA-N
Compound name
benzyl (2S)-2-[[(2S)-1-[[2-[[(2S)-1-(4-methoxynaphthalen-2-yl)pyrrolidine-2-carbonyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

629.285 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 630.29228 240.8
[M+Na]+ 652.27422 235.9
[M-H]- 628.27772 250.2
[M+NH4]+ 647.31882 240.8
[M+K]+ 668.24816 235.3
[M+H-H2O]+ 612.28226 230.0
[M+HCOO]- 674.28320 252.9
[M+CH3COO]- 688.29885 270.1
[M+Na-2H]- 650.25967 233.2
[M]+ 629.28445 239.2
[M]- 629.28555 239.2
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.