CID 495906

Nsc672653

Structural Information

Molecular Formula
C69H86N8O12
SMILES
CC(C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC2CCCC2C(=O)OCC3=CC=CC=C3)NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(CC6=CC=CC=C6)NC(=O)OCC7=CC=CC=C7)OC(C)(C)C
InChI
InChI=1S/C69H86N8O12/c1-45(88-68(2,3)4)59(64(82)75-56(39-46-25-12-8-13-26-46)61(79)72-54-37-24-34-52(54)65(83)86-43-48-29-16-10-17-30-48)77-60(78)55(36-22-23-38-70-66(84)89-69(5,6)7)73-63(81)58(41-50-42-71-53-35-21-20-33-51(50)53)74-62(80)57(40-47-27-14-9-15-28-47)76-67(85)87-44-49-31-18-11-19-32-49/h8-21,25-33,35,42,45,52,54-59,71H,22-24,34,36-41,43-44H2,1-7H3,(H,70,84)(H,72,79)(H,73,81)(H,74,80)(H,75,82)(H,76,85)(H,77,78)
InChIKey
VSHWKBHMSXKCBK-UHFFFAOYSA-N
Compound name
benzyl 2-[[2-[[2-[[2-[[3-(1H-indol-3-yl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]amino]cyclopentane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1218.6365 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1219.6438 325.1
[M+Na]+ 1241.6257 329.7
[M-H]- 1217.6292 335.5
[M+NH4]+ 1236.6703 330.6
[M+K]+ 1257.5997 324.5
[M+H-H2O]+ 1201.6338 297.0
[M+HCOO]- 1263.6347 329.6
[M+CH3COO]- 1277.6504 330.7
[M+Na-2H]- 1239.6112 357.3
[M]+ 1218.6360 374.5
[M]- 1218.6370 374.5
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.