CID 466944

Asn-phe-pro-ile macrocylic deriv.

Structural Information

Molecular Formula
C29H44N6O7
SMILES
CC[C@H](C)C(C(=O)N)NC(=O)[C@@H]1CCCN1C[C@H]([C@@H]2CC3=CC=C(C=C3)OCCCC(=O)N[C@H](C(=O)N2)CC(=O)N)O
InChI
InChI=1S/C29H44N6O7/c1-3-17(2)26(27(31)39)34-29(41)22-6-4-12-35(22)16-23(36)20-14-18-8-10-19(11-9-18)42-13-5-7-25(38)32-21(15-24(30)37)28(40)33-20/h8-11,17,20-23,26,36H,3-7,12-16H2,1-2H3,(H2,30,37)(H2,31,39)(H,32,38)(H,33,40)(H,34,41)/t17-,20-,21-,22-,23+,26?/m0/s1
InChIKey
ZBIGPIGBZCWOPB-BFEBGJFHSA-N
Compound name
(2S)-N-[(3S)-1-amino-3-methyl-1-oxopentan-2-yl]-1-[(2R)-2-[(8S,11S)-8-(2-amino-2-oxoethyl)-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

588.32715 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.33443 247.2
[M+Na]+ 611.31637 247.8
[M-H]- 587.31987 238.9
[M+NH4]+ 606.36097 245.4
[M+K]+ 627.29031 237.8
[M+H-H2O]+ 571.32441 223.0
[M+HCOO]- 633.32535 246.9
[M+CH3COO]- 647.34100 250.3
[M+Na-2H]- 609.30182 252.1
[M]+ 588.32660 262.6
[M]- 588.32770 262.6
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.