CID 466953

1-{(2r)-2-[(9s,12s)-9-(2-amino-2-oxoethyl)-4,7,10-trioxo-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]-2-hydroxyethyl}-l-prolylisoleucyl-l-valinamide

Structural Information

Molecular Formula
C34H52N8O9
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)OCC(=O)NCC(=O)N[C@H](C(=O)N2)CC(=O)N)O
InChI
InChI=1S/C34H52N8O9/c1-5-19(4)30(34(50)40-29(18(2)3)31(36)47)41-33(49)24-7-6-12-42(24)16-25(43)22-13-20-8-10-21(11-9-20)51-17-28(46)37-15-27(45)38-23(14-26(35)44)32(48)39-22/h8-11,18-19,22-25,29-30,43H,5-7,12-17H2,1-4H3,(H2,35,44)(H2,36,47)(H,37,46)(H,38,45)(H,39,48)(H,40,50)(H,41,49)/t19-,22-,23-,24-,25+,29-,30?/m0/s1
InChIKey
WWTDQEIGKABXKR-MNJCCVGCSA-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)-4,7,10-trioxo-2-oxa-5,8,11-triazabicyclo[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

716.38574 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 717.39302 256.8
[M+Na]+ 739.37496 255.4
[M-H]- 715.37846 248.7
[M+NH4]+ 734.41956 254.5
[M+K]+ 755.34890 245.1
[M+H-H2O]+ 699.38300 231.4
[M+HCOO]- 761.38394 255.7
[M+CH3COO]- 775.39959 258.7
[M+Na-2H]- 737.36041 263.6
[M]+ 716.38519 275.5
[M]- 716.38629 275.5
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.