CID 467069

(3s,6s,9s)-3-[(1s)-2-[(2s)-2-[[(1s,2s)-1-[[(1s)-1-carbamoyl-2-methyl-propyl]carbamoyl]-2-methyl-butyl]carbamoyl]pyrrolidin-1-yl]-1-hydroxy-ethyl]-9-(1h-imidazol-5-ylmethyl)-5,8,11-trioxo-13-oxa-4,7,10-triazabicyclo[12.2.2]octadeca-1(16),14,17-triene-6-carboxamide

Structural Information

Molecular Formula
C37H54N10O9
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(=O)N[C@H](C(=O)N[C@H](C(=O)N2)C(=O)N)CC4=CN=CN4)O
InChI
InChI=1S/C37H54N10O9/c1-5-20(4)30(36(54)44-29(19(2)3)32(38)50)45-35(53)26-7-6-12-47(26)16-27(48)24-13-21-8-10-23(11-9-21)56-17-28(49)42-25(14-22-15-40-18-41-22)34(52)46-31(33(39)51)37(55)43-24/h8-11,15,18-20,24-27,29-31,48H,5-7,12-14,16-17H2,1-4H3,(H2,38,50)(H2,39,51)(H,40,41)(H,42,49)(H,43,55)(H,44,54)(H,45,53)(H,46,52)/t20-,24-,25-,26-,27-,29-,30-,31-/m0/s1
InChIKey
RWDQSZDCUZRRRB-NJCLWDOFSA-N
Compound name
(6S,9S,12S)-12-[(1S)-2-[(2S)-2-[[(2S,3S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-hydroxyethyl]-6-(1H-imidazol-5-ylmethyl)-4,7,10-trioxo-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-triene-9-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

782.40753 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 783.41481 262.3
[M+Na]+ 805.39675 261.7
[M-H]- 781.40025 253.0
[M+NH4]+ 800.44135 259.8
[M+K]+ 821.37069 252.5
[M+H-H2O]+ 765.40479 235.8
[M+HCOO]- 827.40573 260.6
[M+CH3COO]- 841.42138 263.5
[M+Na-2H]- 803.38220 262.4
[M]+ 782.40698 281.1
[M]- 782.40808 281.1
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.