CID 512993

Chembl19667

Structural Information

Molecular Formula
C40H56N6O10
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)NC(=O)C(CC1=CC=CC=C1)CC2=CC=CC=C2
InChI
InChI=1S/C40H56N6O10/c1-22(2)17-30(40(55)56)44-37(52)29(21-32(48)49)42-36(51)28(20-31(41)47)43-38(53)33(23(3)4)46-39(54)34(24(5)6)45-35(50)27(18-25-13-9-7-10-14-25)19-26-15-11-8-12-16-26/h7-16,22-24,27-30,33-34H,17-21H2,1-6H3,(H2,41,47)(H,42,51)(H,43,53)(H,44,52)(H,45,50)(H,46,54)(H,48,49)(H,55,56)/t28-,29-,30-,33-,34-/m0/s1
InChIKey
RDYCCDUYPPTUMP-WDEDYMKJSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[(2-benzyl-3-phenylpropanoyl)amino]-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

780.40576 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 781.41304 274.9
[M+Na]+ 803.39498 273.7
[M-H]- 779.39848 282.5
[M+NH4]+ 798.43958 278.5
[M+K]+ 819.36892 266.8
[M+H-H2O]+ 763.40302 251.6
[M+HCOO]- 825.40396 278.9
[M+CH3COO]- 839.41961 308.7
[M+Na-2H]- 801.38043 313.7
[M]+ 780.40521 321.1
[M]- 780.40631 321.1
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.