CID 383820

Nsc672436

Structural Information

Molecular Formula
C53H68N8O11
SMILES
CC(C)(C)OC(=O)CCC(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)N3CCCC3C(=O)NCC(=O)N)NC(=O)OCC4C5=CC=CC=C5C6=CC=CC=C46
InChI
InChI=1S/C53H68N8O11/c1-52(2,3)71-45(63)25-24-40(60-51(69)70-31-38-36-19-9-7-17-34(36)35-18-8-10-20-37(35)38)46(64)59-42(28-32-29-56-39-21-12-11-16-33(32)39)47(65)58-41(22-13-14-26-55-50(68)72-53(4,5)6)49(67)61-27-15-23-43(61)48(66)57-30-44(54)62/h7-12,16-21,29,38,40-43,56H,13-15,22-28,30-31H2,1-6H3,(H2,54,62)(H,55,68)(H,57,66)(H,58,65)(H,59,64)(H,60,69)
InChIKey
SBLVFOLUIRWCFR-UHFFFAOYSA-N
Compound name
tert-butyl 5-[[1-[[1-[2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

992.50073 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 993.50801 295.0
[M+Na]+ 1015.4899 298.5
[M-H]- 991.49345 300.4
[M+NH4]+ 1010.5346 299.0
[M+K]+ 1031.4639 298.5
[M+H-H2O]+ 975.49799 271.3
[M+HCOO]- 1037.4989 298.8
[M+CH3COO]- 1051.5146 300.8
[M+Na-2H]- 1013.4754 316.0
[M]+ 992.50018 334.1
[M]- 992.50128 334.1
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.