CID 3010821

Wo-00181325

Structural Information

Molecular Formula
C44H53N5O9
SMILES
CCCC(C(=O)C(=O)NCC(=O)N[C@@H](C1=CC=CC=C1)C(=O)O)NC(=O)[C@@H]2CC3=CC(=CC=C3)OC4=CC=C(CCCCC(=O)N[C@H](C(=O)N2)C5CCCCC5)C=C4
InChI
InChI=1S/C44H53N5O9/c1-2-12-34(40(52)43(55)45-27-37(51)49-39(44(56)57)31-17-7-4-8-18-31)46-41(53)35-26-29-14-11-19-33(25-29)58-32-23-21-28(22-24-32)13-9-10-20-36(50)48-38(42(54)47-35)30-15-5-3-6-16-30/h4,7-8,11,14,17-19,21-25,30,34-35,38-39H,2-3,5-6,9-10,12-13,15-16,20,26-27H2,1H3,(H,45,55)(H,46,53)(H,47,54)(H,48,50)(H,49,51)(H,56,57)/t34?,35-,38-,39-/m0/s1
InChIKey
ZRSZDOWFDKMZNG-KPUIEATDSA-N
Compound name
(2S)-2-[[2-[[3-[[(9S,12S)-12-cyclohexyl-11,14-dioxo-2-oxa-10,13-diazatricyclo[17.2.2.13,7]tetracosa-1(21),3,5,7(24),19,22-hexaene-9-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

795.38434 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 796.39162 272.1
[M+Na]+ 818.37356 273.7
[M-H]- 794.37706 267.0
[M+NH4]+ 813.41816 271.5
[M+K]+ 834.34750 260.3
[M+H-H2O]+ 778.38160 246.7
[M+HCOO]- 840.38254 272.5
[M+CH3COO]- 854.39819 275.1
[M+Na-2H]- 816.35901 281.6
[M]+ 795.38379 295.1
[M]- 795.38489 295.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.