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]+ 720.392676 259.3
[M+Na]+ 742.374618 258.2
[M-H]- 718.378124 252.7
[M+NH4]+ 737.419223 257.6
[M+K]+ 758.348558 248.9
[M+H-H2O]+ 702.382660 234.6
[M+HCOO]- 764.383601 258.7
[M+CH3COO]- 778.399251 261.7
[M+Na-2H]- 740.360066 269.4
[M]+ 719.38485142 278.5
[M]- 719.38594858 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.