CID 495907

Nsc672654

Structural Information

Molecular Formula
C54H74N8O10
SMILES
CC(C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC2CCCC2C(=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/c1-33(71-53(2,3)4)45(50(67)61-43(30-35-21-12-9-13-22-35)48(65)58-41-27-18-24-38(41)51(68)69)62-47(64)42(26-16-17-28-56-52(70)72-54(5,6)7)59-49(66)44(31-36-32-57-40-25-15-14-23-37(36)40)60-46(63)39(55)29-34-19-10-8-11-20-34/h8-15,19-23,25,32-33,38-39,41-45,57H,16-18,24,26-31,55H2,1-7H3,(H,56,70)(H,58,65)(H,59,66)(H,60,63)(H,61,67)(H,62,64)(H,68,69)
InChIKey
XXEPAYVOJKAAPV-UHFFFAOYSA-N
Compound name
2-[[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

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 995.56008 299.2
[M+Na]+ 1017.5420 302.1
[M-H]- 993.54552 306.8
[M+NH4]+ 1012.5866 303.8
[M+K]+ 1033.5160 300.1
[M+H-H2O]+ 977.55006 273.2
[M+HCOO]- 1039.5510 303.4
[M+CH3COO]- 1053.5667 305.2
[M+Na-2H]- 1015.5275 330.3
[M]+ 994.55225 344.0
[M]- 994.55335 344.0
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.