CID 3011835

Schembl7207641

Structural Information

Molecular Formula
C45H62N6O13S
SMILES
CC1=CC=CC=C1C[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CSCC2=CC=CC=C2)C=O)C(C)(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O
InChI
InChI=1S/C45H62N6O13S/c1-26(2)20-32(41(61)46-30(23-52)25-65-24-28-13-8-7-9-14-28)50-44(64)39(45(4,5)6)51-43(63)33(21-29-15-11-10-12-27(29)3)49-40(60)31(16-18-36(54)55)48-42(62)34(22-38(58)59)47-35(53)17-19-37(56)57/h7-15,23,26,30-34,39H,16-22,24-25H2,1-6H3,(H,46,61)(H,47,53)(H,48,62)(H,49,60)(H,50,64)(H,51,63)(H,54,55)(H,56,57)(H,58,59)/t30-,31+,32+,33+,34+,39-/m1/s1
InChIKey
VOZWSBVJWKXELH-SZYRUKPQSA-N
Compound name
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-benzylsulfanyl-3-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-4-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

926.40955 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 927.41683 287.5
[M+Na]+ 949.39877 287.2
[M-H]- 925.40227 295.8
[M+NH4]+ 944.44337 291.3
[M+K]+ 965.37271 278.4
[M+H-H2O]+ 909.40681 264.8
[M+HCOO]- 971.40775 291.4
[M+CH3COO]- 985.42340 325.8
[M+Na-2H]- 947.38422 326.7
[M]+ 926.40900 331.5
[M]- 926.41010 331.5
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.