CID 383883

Nsc672665

Structural Information

Molecular Formula
C54H72N8O9
SMILES
CC(C1C(=O)NC(C(=O)NC2(CCCC2)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCNC(=O)OC(C)(C)C)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)CC6=CC=CC=C6)OC(C)(C)C
InChI
InChI=1S/C54H72N8O9/c1-34(70-52(2,3)4)44-49(67)59-42(31-36-22-12-9-13-23-36)48(66)62-54(27-17-18-28-54)50(68)60-41(30-35-20-10-8-11-21-35)46(64)58-43(32-37-33-56-39-25-15-14-24-38(37)39)47(65)57-40(45(63)61-44)26-16-19-29-55-51(69)71-53(5,6)7/h8-15,20-25,33-34,40-44,56H,16-19,26-32H2,1-7H3,(H,55,69)(H,57,65)(H,58,64)(H,59,67)(H,60,68)(H,61,63)(H,62,66)
InChIKey
KBAIOLWBRGNIRJ-UHFFFAOYSA-N
Compound name
tert-butyl N-[4-[8,20-dibenzyl-17-(1H-indol-3-ylmethyl)-11-[1-[(2-methylpropan-2-yl)oxy]ethyl]-7,10,13,16,19,22-hexaoxo-6,9,12,15,18,21-hexazaspiro[4.17]docosan-14-yl]butyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

976.54224 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 977.54952 287.6
[M+Na]+ 999.53146 295.8
[M-H]- 975.53496 279.6
[M+NH4]+ 994.57606 286.7
[M+K]+ 1015.5054 275.2
[M+H-H2O]+ 959.53950 255.1
[M+HCOO]- 1021.5404 287.2
[M+CH3COO]- 1035.5561 289.7
[M+Na-2H]- 997.51691 284.7
[M]+ 976.54169 301.8
[M]- 976.54279 301.8
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.