CID 495912

Nsc672664

Structural Information

Molecular Formula
C54H74N8O10
SMILES
CC(C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC2(CCCC2)C(=O)O)NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CC=CC=C5)N)OC(C)(C)C
InChI
InChI=1S/C54H74N8O10/c1-34(71-52(2,3)4)44(49(67)60-42(31-36-22-12-9-13-23-36)48(66)62-54(50(68)69)27-17-18-28-54)61-46(64)41(26-16-19-29-56-51(70)72-53(5,6)7)58-47(65)43(32-37-33-57-40-25-15-14-24-38(37)40)59-45(63)39(55)30-35-20-10-8-11-21-35/h8-15,20-25,33-34,39,41-44,57H,16-19,26-32,55H2,1-7H3,(H,56,70)(H,58,65)(H,59,63)(H,60,67)(H,61,64)(H,62,66)(H,68,69)
InChIKey
ZMGKWCJTPNHVGJ-UHFFFAOYSA-N
Compound name
1-[[2-[[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]cyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

994.5528 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 995.56008 294.5
[M+Na]+ 1017.5420 297.8
[M-H]- 993.54552 302.4
[M+NH4]+ 1012.5866 299.2
[M+K]+ 1033.5160 294.8
[M+H-H2O]+ 977.55006 268.5
[M+HCOO]- 1039.5510 298.9
[M+CH3COO]- 1053.5667 300.9
[M+Na-2H]- 1015.5275 325.7
[M]+ 994.55225 339.1
[M]- 994.55335 339.1
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

No patent data available for this compound.