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

literature stripe

Patent stripe

patents stripe