CID 381823

Nsc668895

Structural Information

Molecular Formula
C38H52N8O20
SMILES
COC(=O)CC(C(=O)NC(CC(=O)OC)C(=O)NC(CC(=O)OC)C(=O)NN)NC(=O)C(CC(=O)OC)NC(=O)C(CC(=O)OC)NC(=O)C(CC(=O)OC)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C38H52N8O20/c1-60-26(47)12-20(41-34(55)22(14-28(49)62-3)43-36(57)24(16-30(51)64-5)45-38(59)66-18-19-10-8-7-9-11-19)32(53)40-21(13-27(48)61-2)33(54)42-23(15-29(50)63-4)35(56)44-25(37(58)46-39)17-31(52)65-6/h7-11,20-25H,12-18,39H2,1-6H3,(H,40,53)(H,41,55)(H,42,54)(H,43,57)(H,44,56)(H,45,59)(H,46,58)
InChIKey
UBCNYFGOGWKOIM-UHFFFAOYSA-N
Compound name
methyl 4-[[1-[(1-hydrazinyl-4-methoxy-1,4-dioxobutan-2-yl)amino]-4-methoxy-1,4-dioxobutan-2-yl]amino]-3-[[4-methoxy-2-[[4-methoxy-2-[[4-methoxy-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

940.3298 Da
Monoisotopic Mass

-4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 941.33708 286.4
[M+Na]+ 963.31902 276.6
[M-H]- 939.32252 293.4
[M+NH4]+ 958.36362 286.1
[M+K]+ 979.29296 272.9
[M+H-H2O]+ 923.32706 263.0
[M+HCOO]- 985.32800 286.2
[M+CH3COO]- 999.34365 288.4
[M+Na-2H]- 961.30447 325.5
[M]+ 940.32925 311.9
[M]- 940.33035 311.9
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.