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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.