CID 495904

Nsc672458

Structural Information

Molecular Formula
C70H88N8O12
SMILES
CC(C(C(=O)NC(CC1=CC=CC=C1)C(=O)N(C)C2(CCCC2)C(=O)NC(CC3=CC=CC=C3)C(=O)OCC4=CC=CC=C4)NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)OCC7=CC=CC=C7)OC(C)(C)C
InChI
InChI=1S/C70H88N8O12/c1-47(89-68(2,3)4)59(77-60(79)55(37-23-26-40-71-66(85)90-69(5,6)7)73-61(80)56(43-52-44-72-54-36-22-21-35-53(52)54)76-67(86)88-46-51-33-19-12-20-34-51)62(81)74-57(41-48-27-13-9-14-28-48)63(82)78(8)70(38-24-25-39-70)65(84)75-58(42-49-29-15-10-16-30-49)64(83)87-45-50-31-17-11-18-32-50/h9-22,27-36,44,47,55-59,72H,23-26,37-43,45-46H2,1-8H3,(H,71,85)(H,73,80)(H,74,81)(H,75,84)(H,76,86)(H,77,79)
InChIKey
NWIDRBUIDZOKGE-UHFFFAOYSA-N
Compound name
benzyl 2-[[1-[[2-[[2-[[2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoyl]-methylamino]cyclopentanecarbonyl]amino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1232.6522 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1233.6595 323.7
[M+Na]+ 1255.6414 328.6
[M-H]- 1231.6449 335.0
[M+NH4]+ 1250.6860 329.5
[M+K]+ 1271.6154 321.5
[M+H-H2O]+ 1215.6495 295.4
[M+HCOO]- 1277.6504 328.5
[M+CH3COO]- 1291.6661 329.6
[M+Na-2H]- 1253.6269 356.6
[M]+ 1232.6517 374.7
[M]- 1232.6527 374.7
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.