CID 367793

Nsc637759

Structural Information

Molecular Formula
C45H52N4O10
SMILES
CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)NCCCNC4=CC=C5C(=CC4=O)C(CCC6=CC(=C(C(=C65)OC)OC)OC)NC(=O)C)OC)OC)OC
InChI
InChI=1S/C45H52N4O10/c1-24(50)48-32-14-10-26-20-38(54-3)42(56-5)44(58-7)40(26)28-12-16-34(36(52)22-30(28)32)46-18-9-19-47-35-17-13-29-31(23-37(35)53)33(49-25(2)51)15-11-27-21-39(55-4)43(57-6)45(59-8)41(27)29/h12-13,16-17,20-23,32-33H,9-11,14-15,18-19H2,1-8H3,(H,46,52)(H,47,53)(H,48,50)(H,49,51)
InChIKey
GKNFRQIBHZXAQZ-UHFFFAOYSA-N
Compound name
N-[10-[3-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]propylamino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

808.36835 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 809.37563 261.3
[M+Na]+ 831.35757 272.2
[M-H]- 807.36107 272.2
[M+NH4]+ 826.40217 264.4
[M+K]+ 847.33151 274.0
[M+H-H2O]+ 791.36561 261.1
[M+HCOO]- 853.36655 269.6
[M+CH3COO]- 867.38220 274.8
[M+Na-2H]- 829.34302 287.7
[M]+ 808.36780 287.1
[M]- 808.36890 287.1
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.