CID 471932

Chembl566902

Structural Information

Molecular Formula
C64H78N4O14S2
SMILES
CC(C)(C)S(=O)(=O)C[C@@H](CC1=CC=CC2=CC=CC=C21)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC3=CC=CC=C3)[C@H]([C@@H]([C@H](CC4=CC=CC=C4)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC5=CC=CC6=CC=CC=C65)CS(=O)(=O)C(C)(C)C)O)O
InChI
InChI=1S/C64H78N4O14S2/c1-63(2,3)83(79,80)39-47(37-45-27-17-25-43-23-13-15-29-49(43)45)59(75)65-51(31-33-55(69)70)61(77)67-53(35-41-19-9-7-10-20-41)57(73)58(74)54(36-42-21-11-8-12-22-42)68-62(78)52(32-34-56(71)72)66-60(76)48(40-84(81,82)64(4,5)6)38-46-28-18-26-44-24-14-16-30-50(44)46/h7-30,47-48,51-54,57-58,73-74H,31-40H2,1-6H3,(H,65,75)(H,66,76)(H,67,77)(H,68,78)(H,69,70)(H,71,72)/t47-,48-,51+,52+,53+,54+,57-,58-/m1/s1
InChIKey
NCVURBUNXKFVGM-YTZZTNMDSA-N
Compound name
(4S)-4-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-5-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-4-carboxybutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

1190.4956 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1191.5029 303.1
[M+Na]+ 1213.4848 311.8
[M-H]- 1189.4883 315.5
[M+NH4]+ 1208.5294 310.6
[M+K]+ 1229.4588 296.2
[M+H-H2O]+ 1173.4929 279.9
[M+HCOO]- 1235.4938 310.5
[M+CH3COO]- 1249.5095 312.2
[M+Na-2H]- 1211.4703 338.6
[M]+ 1190.4951 358.5
[M]- 1190.4961 358.5
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.