CID 466952

Asn-phe bis(macrocylic)deriv.

Structural Information

Molecular Formula
C37H52N6O8
SMILES
CC[C@H](C)[C@H]1C(=O)NCCCOC2=CC=C(CC(C(=O)N1)NC[C@@H]([C@@H]3CC4=CC=C(C=C4)OCCCCC(=O)N[C@H](C(=O)N3)CC(=O)N)O)C=C2
InChI
InChI=1S/C37H52N6O8/c1-3-23(2)34-37(49)39-16-6-18-51-27-14-10-25(11-15-27)20-29(35(47)43-34)40-22-31(44)28-19-24-8-12-26(13-9-24)50-17-5-4-7-33(46)41-30(21-32(38)45)36(48)42-28/h8-15,23,28-31,34,40,44H,3-7,16-22H2,1-2H3,(H2,38,45)(H,39,49)(H,41,46)(H,42,48)(H,43,47)/t23-,28-,29?,30-,31-,34-/m0/s1
InChIKey
PZUHAAIKWBKMQS-JDWSSWQLSA-N
Compound name
2-[(9S,12S)-12-[(1S)-2-[[(8S)-8-[(2S)-butan-2-yl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino]-1-hydroxyethyl]-7,10-dioxo-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-trien-9-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

708.38464 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 709.39192 271.4
[M+Na]+ 731.37386 276.6
[M-H]- 707.37736 263.9
[M+NH4]+ 726.41846 270.5
[M+K]+ 747.34780 260.7
[M+H-H2O]+ 691.38190 253.7
[M+HCOO]- 753.38284 271.6
[M+CH3COO]- 767.39849 273.8
[M+Na-2H]- 729.35931 269.6
[M]+ 708.38409 280.7
[M]- 708.38519 280.7
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.