CID 505367

Chembl17485

Structural Information

Molecular Formula
C41H65N9O13
SMILES
CC[C@H](C)[C@@H](C(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)CN
InChI
InChI=1S/C41H65N9O13/c1-8-21(5)33(35(43)57)49-40(62)32(20(3)4)48-38(60)27(15-17-31(55)56)46-36(58)23(7)44-37(59)26(14-16-30(53)54)47-41(63)34(22(6)9-2)50-39(61)28(45-29(52)19-42)18-24-10-12-25(51)13-11-24/h10-13,20-23,26-28,32-34,51H,8-9,14-19,42H2,1-7H3,(H2,43,57)(H,44,59)(H,45,52)(H,46,58)(H,47,63)(H,48,60)(H,49,62)(H,50,61)(H,53,54)(H,55,56)/t21-,22-,23-,26-,27-,28-,32-,33-,34-/m0/s1
InChIKey
ILNCVKSHMYTQEH-PYMGQYDHSA-N
Compound name
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

891.47015 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 892.47743 295.3
[M+Na]+ 914.45937 288.1
[M-H]- 890.46287 302.8
[M+NH4]+ 909.50397 296.7
[M+K]+ 930.43331 285.8
[M+H-H2O]+ 874.46741 271.5
[M+HCOO]- 936.46835 296.3
[M+CH3COO]- 950.48400 298.2
[M+Na-2H]- 912.44482 338.6
[M]+ 891.46960 332.0
[M]- 891.47070 332.0
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.