CID 132969

Fpl-14294

Structural Information

Molecular Formula
C45H56N8O13S3
SMILES
CN[C@@H](CC1=CC=CC=C1)C(=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)CNC(=O)[C@H](CCSC)NC(=O)CC4=CC=C(C=C4)OS(=O)(=O)O
InChI
InChI=1S/C45H56N8O13S3/c1-46-35(21-27-9-5-4-6-10-27)43(60)53-45(62)37(24-40(56)57)52-42(59)34(18-20-68-3)51-44(61)36(23-29-25-47-32-12-8-7-11-31(29)32)50-39(55)26-48-41(58)33(17-19-67-2)49-38(54)22-28-13-15-30(16-14-28)66-69(63,64)65/h4-16,25,33-37,46-47H,17-24,26H2,1-3H3,(H,48,58)(H,49,54)(H,50,55)(H,51,61)(H,52,59)(H,56,57)(H,53,60,62)(H,63,64,65)/t33-,34-,35-,36-,37-/m0/s1
InChIKey
PKMRCHBERGHHNY-LTLCPEALSA-N
Compound name
(3S)-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[[(2S)-4-methylsulfanyl-2-[[2-(4-sulfooxyphenyl)acetyl]amino]butanoyl]amino]acetyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

167
Patents

1012.3129 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1013.3202 296.2
[M+Na]+ 1035.3021 306.5
[M+NH4]+ 1030.3467 304.7
[M+K]+ 1051.2761 297.1
[M-H]- 1011.3056 299.2
[M+Na-2H]- 1033.2876 324.3
[M]+ 1012.3124 303.6
[M]- 1012.3134 303.6
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