CID 11693487

Bdbm9700

Structural Information

Molecular Formula
C43H58N6O8
SMILES
CCCC(C(=O)C(=O)NCC(=O)N[C@@H](C1=CC=CC=C1)C(=O)N(C)C)NC(=O)[C@@H]2CC3=C4CN2C(=O)[C@@H](NC(=O)CCCCCCOC(=C4)C=C3)C5CCCCC5
InChI
InChI=1S/C43H58N6O8/c1-4-15-33(39(52)41(54)44-26-36(51)47-37(42(55)48(2)3)28-16-9-7-10-17-28)45-40(53)34-25-30-21-22-32-24-31(30)27-49(34)43(56)38(29-18-11-8-12-19-29)46-35(50)20-13-5-6-14-23-57-32/h7,9-10,16-17,21-22,24,29,33-34,37-38H,4-6,8,11-15,18-20,23,25-27H2,1-3H3,(H,44,54)(H,45,53)(H,46,50)(H,47,51)/t33?,34-,37-,38-/m0/s1
InChIKey
NUCHWCYHUPYULI-HDRUWMPFSA-N
Compound name
(3S,18S)-3-cyclohexyl-N-[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2,5-dioxo-12-oxa-1,4-diazatricyclo[11.5.3.016,20]henicosa-13(21),14,16(20)-triene-18-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

786.43164 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 787.43892 294.9
[M+Na]+ 809.42086 295.1
[M-H]- 785.42436 291.1
[M+NH4]+ 804.46546 294.4
[M+K]+ 825.39480 282.1
[M+H-H2O]+ 769.42890 266.8
[M+HCOO]- 831.42984 294.8
[M+CH3COO]- 845.44549 301.7
[M+Na-2H]- 807.40631 315.3
[M]+ 786.43109 321.9
[M]- 786.43219 321.9
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

No patent data available for this compound.