CID 461938

Chembl313508

Structural Information

Molecular Formula
C38H62N8O8
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N)NC(=O)[C@@H]1CCCN1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)C)O
InChI
InChI=1S/C38H62N8O8/c1-8-23(6)33(38(54)44-32(22(4)5)34(40)50)45-37(53)29-15-12-16-46(29)20-30(48)26(18-25-13-10-9-11-14-25)42-36(52)28(19-31(39)49)43-35(51)27(17-21(2)3)41-24(7)47/h9-11,13-14,21-23,26-30,32-33,48H,8,12,15-20H2,1-7H3,(H2,39,49)(H2,40,50)(H,41,47)(H,42,52)(H,43,51)(H,44,54)(H,45,53)/t23-,26-,27-,28-,29-,30+,32-,33-/m0/s1
InChIKey
BZWOXDZOFUFDTL-BFWZOSTKSA-N
Compound name
(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-N-[(2S,3R)-4-[(2S)-2-[[(2S,3S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

758.46906 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 759.47634 276.0
[M+Na]+ 781.45828 274.1
[M-H]- 757.46178 281.2
[M+NH4]+ 776.50288 278.8
[M+K]+ 797.43222 271.9
[M+H-H2O]+ 741.46632 252.8
[M+HCOO]- 803.46726 279.0
[M+CH3COO]- 817.48291 309.9
[M+Na-2H]- 779.44373 311.0
[M]+ 758.46851 318.9
[M]- 758.46961 318.9
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.