CID 515297

Buld 1263

Structural Information

Molecular Formula
C52H78N6O9
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(CCC3=CC=CC=C3)CC4=CC=CC=C4
InChI
InChI=1S/C52H78N6O9/c1-34(2)41(57(9)48(65)37(30-36-22-14-11-15-23-36)25-24-35-20-12-10-13-21-35)45(62)55-42(51(6,7)8)46(63)54-39(31-40(60)58-28-18-19-29-58)44(61)56-43(52(49(66)67)26-16-17-27-52)47(64)53-38(33-59)32-50(3,4)5/h10-15,20-23,34,37-39,41-43,59H,16-19,24-33H2,1-9H3,(H,53,64)(H,54,63)(H,55,62)(H,56,61)(H,66,67)/t37?,38-,39-,41-,42+,43+/m0/s1
InChIKey
JNXVUBMANLVBMI-DTBLAJNRSA-N
Compound name
1-[(1S)-1-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-benzyl-4-phenylbutanoyl)-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

1
References

0
Patents

930.583 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 931.59028 283.1
[M+Na]+ 953.57222 285.7
[M-H]- 929.57572 291.9
[M+NH4]+ 948.61682 287.7
[M+K]+ 969.54616 279.9
[M+H-H2O]+ 913.58026 257.5
[M+HCOO]- 975.58120 287.8
[M+CH3COO]- 989.59685 325.4
[M+Na-2H]- 951.55767 313.7
[M]+ 930.58245 326.6
[M]- 930.58355 326.6
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.