CID 76903497

(7s,11r,15r,19r)-7-(3-((4-chlorobenzyl)amino)-2,3-dioxopropyl)-11,15,19-tricyclohexyl-2,2-dimethyl-4,9,13,17,21-pentaoxo-3-oxa-8,12,16,20-tetraazatetracosan-24-oic acid

Structural Information

Molecular Formula
C49H74ClN5O10
SMILES
CC(C)(C)OC(=O)CC[C@@H](CC(=O)C(=O)NCC1=CC=C(C=C1)Cl)NC(=O)C[C@H](C2CCCCC2)NC(=O)C[C@H](C3CCCCC3)NC(=O)C[C@H](C4CCCCC4)NC(=O)CCC(=O)O
InChI
InChI=1S/C49H74ClN5O10/c1-49(2,3)65-47(63)26-23-37(27-41(56)48(64)51-31-32-19-21-36(50)22-20-32)52-43(58)28-39(34-15-9-5-10-16-34)54-45(60)30-40(35-17-11-6-12-18-35)55-44(59)29-38(33-13-7-4-8-14-33)53-42(57)24-25-46(61)62/h19-22,33-35,37-40H,4-18,23-31H2,1-3H3,(H,51,64)(H,52,58)(H,53,57)(H,54,60)(H,55,59)(H,61,62)/t37-,38+,39+,40+/m0/s1
InChIKey
ZVMJVIAOICWOTO-BGFKDDMLSA-N
Compound name
4-[[(1R)-3-[[(1R)-3-[[(1R)-3-[[(4S)-1-[(4-chlorophenyl)methylamino]-7-[(2-methylpropan-2-yl)oxy]-1,2,7-trioxoheptan-4-yl]amino]-1-cyclohexyl-3-oxopropyl]amino]-1-cyclohexyl-3-oxopropyl]amino]-1-cyclohexyl-3-oxopropyl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

927.51245 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 928.51973 281.2
[M+Na]+ 950.50167 280.0
[M-H]- 926.50517 284.4
[M+NH4]+ 945.54627 282.9
[M+K]+ 966.47561 273.5
[M+H-H2O]+ 910.50971 256.5
[M+HCOO]- 972.51065 283.5
[M+CH3COO]- 986.52630 325.7
[M+Na-2H]- 948.48712 317.8
[M]+ 927.51190 313.0
[M]- 927.51300 313.0
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.