CID 466943

(2s)-1-[(2r)-2-[(3s,6s)-6-(2-amino-2-oxo-ethyl)-5,8-dioxo-13-oxa-4,7-diazabicyclo[12.2.2]octadeca-1(17),14(18),15-trien-3-yl]-2-hydroxy-ethyl]-n-[(2s)-1-[[(1s)-1-carbamoyl-2-methyl-propyl]carbamoyl]-2-methyl-butyl]pyrrolidine-2-carboxamide

Structural Information

Molecular Formula
C35H55N7O8
SMILES
CC[C@H](C)C(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)OCCCCC(=O)N[C@H](C(=O)N2)CC(=O)N)O
InChI
InChI=1S/C35H55N7O8/c1-5-21(4)31(35(49)40-30(20(2)3)32(37)46)41-34(48)26-9-8-15-42(26)19-27(43)24-17-22-11-13-23(14-12-22)50-16-7-6-10-29(45)38-25(18-28(36)44)33(47)39-24/h11-14,20-21,24-27,30-31,43H,5-10,15-19H2,1-4H3,(H2,36,44)(H2,37,46)(H,38,45)(H,39,47)(H,40,49)(H,41,48)/t21-,24-,25-,26-,27+,30-,31?/m0/s1
InChIKey
YVDOXOOTEFMOGK-XAFOQWJZSA-N
Compound name
(2S)-N-[(3S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-[(2R)-2-[(9S,12S)-9-(2-amino-2-oxoethyl)-7,10-dioxo-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]-2-hydroxyethyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

701.4112 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 702.41848 259.2
[M+Na]+ 724.40042 258.6
[M-H]- 700.40392 252.7
[M+NH4]+ 719.44502 257.8
[M+K]+ 740.37436 248.9
[M+H-H2O]+ 684.40846 234.0
[M+HCOO]- 746.40940 258.8
[M+CH3COO]- 760.42505 261.8
[M+Na-2H]- 722.38587 268.2
[M]+ 701.41065 280.3
[M]- 701.41175 280.3
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.