CID 513002

Chembl120060

Structural Information

Molecular Formula
C40H60N6O10
SMILES
CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)N1CCCC1)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C2CCCCC2)NC(=O)CCC3=CC=CC=C3
InChI
InChI=1S/C40H60N6O10/c1-24(2)21-30(40(55)56)43-37(52)29(23-33(49)50)41-36(51)28(22-32(48)46-19-11-12-20-46)42-38(53)34(25(3)4)45-39(54)35(27-15-9-6-10-16-27)44-31(47)18-17-26-13-7-5-8-14-26/h5,7-8,13-14,24-25,27-30,34-35H,6,9-12,15-23H2,1-4H3,(H,41,51)(H,42,53)(H,43,52)(H,44,47)(H,45,54)(H,49,50)(H,55,56)/t28-,29-,30-,34-,35-/m0/s1
InChIKey
IZVTUJXRZDURJX-AKLSFAGMSA-N
Compound name
(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(3-phenylpropanoylamino)acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

784.4371 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 785.44438 270.5
[M+Na]+ 807.42632 268.2
[M-H]- 783.42982 274.9
[M+NH4]+ 802.47092 272.6
[M+K]+ 823.40026 265.1
[M+H-H2O]+ 767.43436 246.1
[M+HCOO]- 829.43530 273.1
[M+CH3COO]- 843.45095 303.3
[M+Na-2H]- 805.41177 301.3
[M]+ 784.43655 307.1
[M]- 784.43765 307.1
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.