CID 444478

1cpi

Structural Information

Molecular Formula
C34H53N7O8
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N)NC(=O)[C@@H]1CCCN1C[C@@H]([C@@H]2CC3=CC=C(C=C3)OCCCC(=O)N[C@H](C(=O)N2)CC(=O)N)O
InChI
InChI=1S/C34H53N7O8/c1-5-20(4)30(34(48)39-29(19(2)3)31(36)45)40-33(47)25-8-6-14-41(25)18-26(42)23-16-21-10-12-22(13-11-21)49-15-7-9-28(44)37-24(17-27(35)43)32(46)38-23/h10-13,19-20,23-26,29-30,42H,5-9,14-18H2,1-4H3,(H2,35,43)(H2,36,45)(H,37,44)(H,38,46)(H,39,48)(H,40,47)/t20-,23-,24-,25-,26-,29-,30-/m0/s1
InChIKey
NTXPPIBCRQQDJL-DNNFQJJYSA-N
Compound name
(2S)-N-[(2S,3S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-[(2S)-2-[(8S,11S)-8-(2-amino-2-oxoethyl)-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-2-hydroxyethyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

687.39557 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 688.40285 258.6
[M+Na]+ 710.38479 258.1
[M-H]- 686.38829 252.2
[M+NH4]+ 705.42939 257.2
[M+K]+ 726.35873 248.2
[M+H-H2O]+ 670.39283 233.5
[M+HCOO]- 732.39377 258.3
[M+CH3COO]- 746.40942 261.4
[M+Na-2H]- 708.37024 268.0
[M]+ 687.39502 280.0
[M]- 687.39612 280.0
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.