CID 467073

(3s,6s,9s)-9-(3-amino-3-oxo-propyl)-3-[2-[(2s)-2-[[(1s,2s)-1-[[(1s)-1-carbamoyl-2-methyl-propyl]carbamoyl]-2-methyl-butyl]carbamoyl]pyrrolidin-1-yl]-1-hydroxy-ethyl]-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
C36H55N9O10
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N)NC(=O)[C@@H]1CCCN1CC([C@@H]2CC3=CC=C(C=C3)OCC(=O)N[C@H](C(=O)N[C@H](C(=O)N2)C(=O)N)CCC(=O)N)O
InChI
InChI=1S/C36H55N9O10/c1-5-19(4)29(35(53)42-28(18(2)3)31(38)49)43-34(52)24-7-6-14-45(24)16-25(46)23-15-20-8-10-21(11-9-20)55-17-27(48)40-22(12-13-26(37)47)33(51)44-30(32(39)50)36(54)41-23/h8-11,18-19,22-25,28-30,46H,5-7,12-17H2,1-4H3,(H2,37,47)(H2,38,49)(H2,39,50)(H,40,48)(H,41,54)(H,42,53)(H,43,52)(H,44,51)/t19-,22-,23-,24-,25?,28-,29-,30-/m0/s1
InChIKey
JVMBXYZHFBMOSP-SEIBCEJCSA-N
Compound name
(6S,9S,12S)-12-[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-(3-amino-3-oxopropyl)-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

773.40717 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 774.41445 262.2
[M+Na]+ 796.39639 259.9
[M-H]- 772.39989 254.7
[M+NH4]+ 791.44099 259.9
[M+K]+ 812.37033 250.6
[M+H-H2O]+ 756.40443 236.7
[M+HCOO]- 818.40537 260.8
[M+CH3COO]- 832.42102 263.7
[M+Na-2H]- 794.38184 272.0
[M]+ 773.40662 282.2
[M]- 773.40772 282.2
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.