CID 11535163

Bdbm9698

Structural Information

Molecular Formula
C45H61N5O9
SMILES
CCCC(C(=O)C(=O)NCC(=O)N[C@@H](C1=CC=CC=C1)C(=O)OC(C)(C)C)NC(=O)[C@@H]2CC3=C4CN2C(=O)[C@@H](NC(=O)CCCCCCOC(=C4)C=C3)C5CCCCC5
InChI
InChI=1S/C45H61N5O9/c1-5-16-34(40(53)42(55)46-27-37(52)49-39(30-19-12-9-13-20-30)44(57)59-45(2,3)4)47-41(54)35-26-31-22-23-33-25-32(31)28-50(35)43(56)38(29-17-10-8-11-18-29)48-36(51)21-14-6-7-15-24-58-33/h9,12-13,19-20,22-23,25,29,34-35,38-39H,5-8,10-11,14-18,21,24,26-28H2,1-4H3,(H,46,55)(H,47,54)(H,48,51)(H,49,52)/t34?,35-,38-,39-/m0/s1
InChIKey
ZZNCWOOXUQLXBS-KPUIEATDSA-N
Compound name
tert-butyl (2S)-2-[[2-[[3-[[(3S,18S)-3-cyclohexyl-2,5-dioxo-12-oxa-1,4-diazatricyclo[11.5.3.016,20]henicosa-13(21),14,16(20)-triene-18-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

815.4469 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 816.45418 296.0
[M+Na]+ 838.43612 297.0
[M-H]- 814.43962 292.1
[M+NH4]+ 833.48072 295.4
[M+K]+ 854.41006 282.1
[M+H-H2O]+ 798.44416 267.7
[M+HCOO]- 860.44510 295.8
[M+CH3COO]- 874.46075 301.2
[M+Na-2H]- 836.42157 313.9
[M]+ 815.44635 319.1
[M]- 815.44745 319.1
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

patents stripe