CID 3013668

Chembl375250

Structural Information

Molecular Formula
C59H87N7O14
SMILES
CC(C)C[C@@H](C(=O)N)NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)CCCOC2=CC3=C(C=C2)C=CC(=C3)OCCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)OC
InChI
InChI=1S/C59H87N7O14/c1-34(2)29-45(53(60)71)63-54(72)44(25-26-50(70)80-59(9,10)11)62-55(73)47(31-38-17-21-41(67)22-18-38)61-48(68)15-13-27-78-42-23-19-39-20-24-43(33-40(39)32-42)79-28-14-16-49(69)65-51(36(5)6)57(75)64-46(30-35(3)4)56(74)66-52(37(7)8)58(76)77-12/h17-24,32-37,44-47,51-52,67H,13-16,25-31H2,1-12H3,(H2,60,71)(H,61,68)(H,62,73)(H,63,72)(H,64,75)(H,65,69)(H,66,74)/t44-,45-,46-,47-,51-,52-/m0/s1
InChIKey
NQASSMBJMQUNQZ-JHIQSVMBSA-N
Compound name
tert-butyl (4S)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-3-(4-hydroxyphenyl)-2-[4-[7-[4-[[(2S)-1-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutoxy]naphthalen-2-yl]oxybutanoylamino]propanoyl]amino]-5-oxopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1117.6311 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1118.6384 327.9
[M+Na]+ 1140.6203 325.3
[M-H]- 1116.6238 338.1
[M+NH4]+ 1135.6649 331.0
[M+K]+ 1156.5943 315.8
[M+H-H2O]+ 1100.6284 303.0
[M+HCOO]- 1162.6293 330.2
[M+CH3COO]- 1176.6450 331.5
[M+Na-2H]- 1138.6058 370.4
[M]+ 1117.6306 371.1
[M]- 1117.6316 371.1
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.