CID 383872

Nsc672652

Structural Information

Molecular Formula
C56H71N7O11
SMILES
CC(C(C(=O)NC(CC1=CC=CC=C1)C(=O)O)NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CC4=CC=CC=C4)NC(=O)OCC5=CC=CC=C5)OC(C)(C)C
InChI
InChI=1S/C56H71N7O11/c1-36(73-55(2,3)4)47(51(67)61-46(52(68)69)32-38-23-13-9-14-24-38)63-48(64)43(29-19-20-30-57-53(70)74-56(5,6)7)59-50(66)45(33-40-34-58-42-28-18-17-27-41(40)42)60-49(65)44(31-37-21-11-8-12-22-37)62-54(71)72-35-39-25-15-10-16-26-39/h8-18,21-28,34,36,43-47,58H,19-20,29-33,35H2,1-7H3,(H,57,70)(H,59,66)(H,60,65)(H,61,67)(H,62,71)(H,63,64)(H,68,69)
InChIKey
SQLOCBKJJCGYMB-UHFFFAOYSA-N
Compound name
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-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1017.5212 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1018.5285 297.6
[M+Na]+ 1040.5104 301.6
[M-H]- 1016.5139 305.5
[M+NH4]+ 1035.5550 302.4
[M+K]+ 1056.4844 293.5
[M+H-H2O]+ 1000.5185 271.5
[M+HCOO]- 1062.5194 302.3
[M+CH3COO]- 1076.5351 304.2
[M+Na-2H]- 1038.4959 329.4
[M]+ 1017.5207 344.7
[M]- 1017.5217 344.7
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.