CID 491572

Schembl13707990

Structural Information

Molecular Formula
C56H71N5O9S
SMILES
CC(C)C[C@@H](C(=O)NC(CSC(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)C(=O)NCC(=O)N[C@@H](C4=CC=CC=C4)C(=O)OC(C)(C)C)NC(=O)[C@H](C5CCCCC5)NC(=O)OCC(C)C
InChI
InChI=1S/C56H71N5O9S/c1-37(2)33-44(58-51(65)47(39-23-13-8-14-24-39)61-54(68)69-35-38(3)4)50(64)59-45(36-71-56(41-27-17-10-18-28-41,42-29-19-11-20-30-42)43-31-21-12-22-32-43)49(63)52(66)57-34-46(62)60-48(40-25-15-9-16-26-40)53(67)70-55(5,6)7/h9-12,15-22,25-32,37-39,44-45,47-48H,8,13-14,23-24,33-36H2,1-7H3,(H,57,66)(H,58,65)(H,59,64)(H,60,62)(H,61,68)/t44-,45?,47-,48-/m0/s1
InChIKey
KBVQSABEHXMPKP-HKCQTQDGSA-N
Compound name
tert-butyl (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]amino]-4-methylpentanoyl]amino]-2-oxo-4-tritylsulfanylbutanoyl]amino]acetyl]amino]-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

989.49725 Da
Monoisotopic Mass

10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 990.50453 299.1
[M+Na]+ 1012.4865 305.3
[M-H]- 988.48997 308.2
[M+NH4]+ 1007.5311 305.1
[M+K]+ 1028.4604 292.5
[M+H-H2O]+ 972.49451 273.7
[M+HCOO]- 1034.4955 305.1
[M+CH3COO]- 1048.5111 332.9
[M+Na-2H]- 1010.4719 335.3
[M]+ 989.49670 352.1
[M]- 989.49780 352.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe