CID 9918955

Tert-butyl (2s)-2-[[2-[[3-[[(5s,8s,10r)-5-cyclohexyl-3,6-dioxo-11,16-dioxa-4,7-diazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-8-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate

Structural Information

Molecular Formula
C45H61N5O10
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]2C[C@@H]3CN2C(=O)[C@@H](NC(=O)CC4=CC(=CC=C4)OCCCCO3)C5CCCCC5
InChI
InChI=1S/C45H61N5O10/c1-5-15-34(40(53)42(55)46-27-37(52)49-39(31-19-10-7-11-20-31)44(57)60-45(2,3)4)47-41(54)35-26-33-28-50(35)43(56)38(30-17-8-6-9-18-30)48-36(51)25-29-16-14-21-32(24-29)58-22-12-13-23-59-33/h7,10-11,14,16,19-21,24,30,33-35,38-39H,5-6,8-9,12-13,15,17-18,22-23,25-28H2,1-4H3,(H,46,55)(H,47,54)(H,48,51)(H,49,52)/t33-,34?,35+,38+,39+/m1/s1
InChIKey
XIPJTNBELAAHNZ-BBPMZOQFSA-N
Compound name
tert-butyl (2S)-2-[[2-[[3-[[(5S,8S,10R)-5-cyclohexyl-3,6-dioxo-11,16-dioxa-4,7-diazatricyclo[15.3.1.17,10]docosa-1(21),17,19-triene-8-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

831.44183 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 832.44911 296.8
[M+Na]+ 854.43105 297.4
[M-H]- 830.43455 294.2
[M+NH4]+ 849.47565 296.5
[M+K]+ 870.40499 287.2
[M+H-H2O]+ 814.43909 269.6
[M+HCOO]- 876.44003 296.9
[M+CH3COO]- 890.45568 299.2
[M+Na-2H]- 852.41650 312.4
[M]+ 831.44128 319.1
[M]- 831.44238 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