CID 513004

Chembl330978

Structural Information

Molecular Formula
C51H76N6O9
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)CO)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/C51H76N6O9/c1-33(2)40(56(9)47(64)36(28-34-20-12-10-13-21-34)29-35-22-14-11-15-23-35)44(61)54-41(50(6,7)8)45(62)53-38(30-39(59)57-26-18-19-27-57)43(60)55-42(51(48(65)66)24-16-17-25-51)46(63)52-37(32-58)31-49(3,4)5/h10-15,20-23,33,36-38,40-42,58H,16-19,24-32H2,1-9H3,(H,52,63)(H,53,62)(H,54,61)(H,55,60)(H,65,66)/t37-,38-,40-,41+,42+/m0/s1
InChIKey
ZEZGINAYPYMJJU-HOMVEOSBSA-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-[[(2S)-1-hydroxy-4,4-dimethylpentan-2-yl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

1
Patents

916.5674 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 917.57468 292.8
[M+Na]+ 939.55662 299.7
[M+NH4]+ 934.60122 299.3
[M+K]+ 955.53056 291.9
[M-H]- 915.56012 293.8
[M+Na-2H]- 937.54207 310.2
[M]+ 916.56685 298.1
[M]- 916.56795 298.1
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