CID 16129805

Nsc672657

Structural Information

Molecular Formula
C76H90N8O12
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)OCC7C8=CC=CC=C8C9=CC=CC=C79)OC(C)(C)C
InChI
InChI=1S/C76H90N8O12/c1-48(95-75(2,3)4)66(71(89)82-63(42-49-26-11-8-12-27-49)68(86)79-61-40-25-37-58(61)72(90)93-46-51-30-15-10-16-31-51)84-67(85)62(39-23-24-41-77-73(91)96-76(5,6)7)80-70(88)65(44-52-45-78-60-38-22-21-32-53(52)60)81-69(87)64(43-50-28-13-9-14-29-50)83-74(92)94-47-59-56-35-19-17-33-54(56)55-34-18-20-36-57(55)59/h8-22,26-36,38,45,48,58-59,61-66,78H,23-25,37,39-44,46-47H2,1-7H3,(H,77,91)(H,79,86)(H,80,88)(H,81,87)(H,82,89)(H,83,92)(H,84,85)
InChIKey
NMCVWBPAOASJSU-UHFFFAOYSA-N
Compound name
benzyl 2-[[2-[[2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-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-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1306.6678 Da
Monoisotopic Mass

11.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1307.6751 331.8
[M+Na]+ 1329.6570 338.2
[M-H]- 1305.6605 343.5
[M+NH4]+ 1324.7016 338.5
[M+K]+ 1345.6310 336.1
[M+H-H2O]+ 1289.6651 305.2
[M+HCOO]- 1351.6660 337.2
[M+CH3COO]- 1365.6817 338.0
[M+Na-2H]- 1327.6425 361.3
[M]+ 1306.6673 383.9
[M]- 1306.6683 383.9
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.