CID 3011834

Schembl7421778

Structural Information

Molecular Formula
C42H64N6O13S
SMILES
CCCCSC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@H](CC1=CC=CC=C1C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O
InChI
InChI=1S/C42H64N6O13S/c1-8-9-18-62-23-27(22-49)43-38(58)29(19-24(2)3)47-41(61)36(42(5,6)7)48-40(60)30(20-26-13-11-10-12-25(26)4)46-37(57)28(14-16-33(51)52)45-39(59)31(21-35(55)56)44-32(50)15-17-34(53)54/h10-13,22,24,27-31,36H,8-9,14-21,23H2,1-7H3,(H,43,58)(H,44,50)(H,45,59)(H,46,57)(H,47,61)(H,48,60)(H,51,52)(H,53,54)(H,55,56)/t27-,28+,29+,30+,31+,36-/m1/s1
InChIKey
MDRHUAZFBBZNBE-QMOJSUBLSA-N
Compound name
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-butylsulfanyl-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

4
Patents

892.42523 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 893.43251 278.3
[M+Na]+ 915.41445 276.8
[M-H]- 891.41795 285.6
[M+NH4]+ 910.45905 281.4
[M+K]+ 931.38839 268.7
[M+H-H2O]+ 875.42249 257.2
[M+HCOO]- 937.42343 281.8
[M+CH3COO]- 951.43908 320.9
[M+Na-2H]- 913.39990 317.8
[M]+ 892.42468 318.3
[M]- 892.42578 318.3
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