CID 467063

(2s)-1-[(2r)-2-[(3s,6s)-6-(2-amino-2-oxo-ethyl)-9,10-dihydroxy-5,8-dioxo-12-oxa-4,7-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-3-yl]-2-hydroxy-ethyl]-n-[(1s,2s)-1-[[(1s)-1-carbamoyl-2-methyl-propyl]carbamoyl]-2-methyl-butyl]pyrrolidine-2-carboxamide

Structural Information

Molecular Formula
C34H53N7O10
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)OCC(C(C(=O)N[C@H](C(=O)N2)CC(=O)N)O)O)O
InChI
InChI=1S/C34H53N7O10/c1-5-18(4)28(33(49)39-27(17(2)3)30(36)46)40-32(48)23-7-6-12-41(23)15-24(42)21-13-19-8-10-20(11-9-19)51-16-25(43)29(45)34(50)38-22(14-26(35)44)31(47)37-21/h8-11,17-18,21-25,27-29,42-43,45H,5-7,12-16H2,1-4H3,(H2,35,44)(H2,36,46)(H,37,47)(H,38,50)(H,39,49)(H,40,48)/t18-,21-,22-,23-,24+,25?,27-,28-,29?/m0/s1
InChIKey
PFJMAAGSVHLKIN-FXYGOMMSSA-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-[(2R)-2-[(8S,11S)-8-(2-amino-2-oxoethyl)-4,5-dihydroxy-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

0
References

0
Patents

719.3854 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 720.39268 259.3
[M+Na]+ 742.37462 258.2
[M-H]- 718.37812 252.7
[M+NH4]+ 737.41922 257.6
[M+K]+ 758.34856 248.9
[M+H-H2O]+ 702.38266 234.6
[M+HCOO]- 764.38360 258.7
[M+CH3COO]- 778.39925 261.7
[M+Na-2H]- 740.36007 269.4
[M]+ 719.38485 278.5
[M]- 719.38595 278.5
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.