CID 3037004

114797-04-5

Structural Information

Molecular Formula
C38H48N8O12S
SMILES
CC(C(C(=O)N(/C=C/1\CC(C(O1)N2C=CC(=O)NC2=O)O)C(=O)[C@H](CCSC)NC(=O)NC(CC3=CC(=CC=C3)O)C(=O)O)N)N(C)C(=O)[C@H](CC4=CC(=CC=C4)O)N
InChI
InChI=1S/C38H48N8O12S/c1-20(44(2)32(51)26(39)16-21-6-4-8-23(47)14-21)31(40)34(53)46(19-25-18-29(49)35(58-25)45-12-10-30(50)43-38(45)57)33(52)27(11-13-59-3)41-37(56)42-28(36(54)55)17-22-7-5-9-24(48)15-22/h4-10,12,14-15,19-20,26-29,31,35,47-49H,11,13,16-18,39-40H2,1-3H3,(H,54,55)(H2,41,42,56)(H,43,50,57)/b25-19+/t20?,26-,27-,28?,29?,31?,35?/m0/s1
InChIKey
HWCWBPUPNDMKIV-TVJJXTFASA-N
Compound name
2-[[(2S)-1-[[2-amino-3-[[(2S)-2-amino-3-(3-hydroxyphenyl)propanoyl]-methylamino]butanoyl]-[(E)-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

19
References

0
Patents

840.3112 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 841.31848 287.5
[M+Na]+ 863.30042 288.9
[M-H]- 839.30392 291.8
[M+NH4]+ 858.34502 291.0
[M+K]+ 879.27436 285.0
[M+H-H2O]+ 823.30846 266.6
[M+HCOO]- 885.30940 291.0
[M+CH3COO]- 899.32505 293.3
[M+Na-2H]- 861.28587 317.0
[M]+ 840.31065 329.9
[M]- 840.31175 329.9
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

No patent data available for this compound.