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

literature stripe

Patent stripe

patents stripe