CID 512996

Chembl439791

Structural Information

Molecular Formula
C41H58N6O10
SMILES
CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)C(CC1=CC=CC=C1)CC2=CC=CC=C2
InChI
InChI=1S/C41H58N6O10/c1-23(2)18-31(41(56)57)45-37(52)30(22-33(49)50)43-36(51)29(21-32(42)48)44-38(53)34(24(3)4)46-39(54)35(25(5)6)47(7)40(55)28(19-26-14-10-8-11-15-26)20-27-16-12-9-13-17-27/h8-17,23-25,28-31,34-35H,18-22H2,1-7H3,(H2,42,48)(H,43,51)(H,44,53)(H,45,52)(H,46,54)(H,49,50)(H,56,57)/t29-,30-,31-,34-,35-/m0/s1
InChIKey
ATGQQKQFERAHRD-WXNYECDESA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[(2-benzyl-3-phenylpropanoyl)-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

794.42145 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 795.42873 279.1
[M+Na]+ 817.41067 278.1
[M-H]- 793.41417 287.7
[M+NH4]+ 812.45527 283.1
[M+K]+ 833.38461 270.1
[M+H-H2O]+ 777.41871 255.8
[M+HCOO]- 839.41965 283.3
[M+CH3COO]- 853.43530 312.9
[M+Na-2H]- 815.39612 318.6
[M]+ 794.42090 327.6
[M]- 794.42200 327.6
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.