CID 11520565

Bdbm9679

Structural Information

Molecular Formula
C40H60N6O8
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(CCCC3)CN2C(=O)[C@H](C4CCCCC4)NC(=O)OCC(C)C
InChI
InChI=1S/C40H60N6O8/c1-6-15-29(34(48)36(50)41-23-31(47)43-32(37(51)45(4)5)27-16-9-7-10-17-27)42-35(49)30-22-40(20-13-14-21-40)25-46(30)38(52)33(28-18-11-8-12-19-28)44-39(53)54-24-26(2)3/h7,9-10,16-17,26,28-30,32-33H,6,8,11-15,18-25H2,1-5H3,(H,41,50)(H,42,49)(H,43,47)(H,44,53)/t29?,30-,32-,33-/m0/s1
InChIKey
OGQBSZUAEHZESX-OMVUIKPJSA-N
Compound name
2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(3S)-3-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-2-azaspiro[4.4]nonan-2-yl]-2-oxoethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

752.44727 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 753.45455 266.5
[M+Na]+ 775.43649 267.2
[M-H]- 751.43999 270.8
[M+NH4]+ 770.48109 269.5
[M+K]+ 791.41043 265.6
[M+H-H2O]+ 735.44453 243.3
[M+HCOO]- 797.44547 270.1
[M+CH3COO]- 811.46112 299.7
[M+Na-2H]- 773.42194 292.8
[M]+ 752.44672 301.2
[M]- 752.44782 301.2
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