CID 513003

Chembl409908

Structural Information

Molecular Formula
C51H74N6O10
SMILES
CC(C)[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)(C)C)C(=O)O)C2(CCCC2)C(=O)O)C(C)(C)C)N(C)C(=O)C(CC3=CC=CC=C3)CC4=CC=CC=C4
InChI
InChI=1S/C51H74N6O10/c1-32(2)39(56(9)46(63)35(28-33-20-12-10-13-21-33)29-34-22-14-11-15-23-34)43(60)54-40(50(6,7)8)44(61)52-36(30-38(58)57-26-18-19-27-57)42(59)55-41(51(48(66)67)24-16-17-25-51)45(62)53-37(47(64)65)31-49(3,4)5/h10-15,20-23,32,35-37,39-41H,16-19,24-31H2,1-9H3,(H,52,61)(H,53,62)(H,54,60)(H,55,59)(H,64,65)(H,66,67)/t36-,37-,39-,40+,41+/m0/s1
InChIKey
VXNBPPJFWVTBJT-IEGFBDOLSA-N
Compound name
1-[(1S)-1-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-benzyl-3-phenylpropanoyl)-methylamino]-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-2-[[(1S)-1-carboxy-3,3-dimethylbutyl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

930.54663 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 931.55391 280.1
[M+Na]+ 953.53585 281.9
[M-H]- 929.53935 289.6
[M+NH4]+ 948.58045 284.6
[M+K]+ 969.50979 276.2
[M+H-H2O]+ 913.54389 254.3
[M+HCOO]- 975.54483 284.8
[M+CH3COO]- 989.56048 324.8
[M+Na-2H]- 951.52130 311.1
[M]+ 930.54608 323.8
[M]- 930.54718 323.8
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.