CID 6482649

Chembl196221

Structural Information

Molecular Formula
C39H51N5O9
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)OCCCCCC(=O)N[C@H](C(=O)N2)C4CCCCC4
InChI
InChI=1S/C39H51N5O9/c1-2-13-29(35(47)38(50)40-24-32(46)44-34(39(51)52)27-17-8-4-9-18-27)41-36(48)30-23-25-14-12-19-28(22-25)53-21-11-5-10-20-31(45)43-33(37(49)42-30)26-15-6-3-7-16-26/h4,8-9,12,14,17-19,22,26,29-30,33-34H,2-3,5-7,10-11,13,15-16,20-21,23-24H2,1H3,(H,40,50)(H,41,48)(H,42,49)(H,43,45)(H,44,46)(H,51,52)/t29?,30-,33-,34-/m0/s1
InChIKey
FSRAVOGUDARYMI-MXVDRPPCSA-N
Compound name
(2S)-2-[[2-[[3-[[(10S,13S)-10-cyclohexyl-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-13-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

733.36865 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 734.37593 281.6
[M+Na]+ 756.35787 282.1
[M-H]- 732.36137 277.2
[M+NH4]+ 751.40247 280.7
[M+K]+ 772.33181 268.7
[M+H-H2O]+ 716.36591 252.0
[M+HCOO]- 778.36685 281.4
[M+CH3COO]- 792.38250 281.3
[M+Na-2H]- 754.34332 299.9
[M]+ 733.36810 303.7
[M]- 733.36920 303.7
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.