CID 237053

6937-19-5

Structural Information

Molecular Formula
C48H46N4O12
SMILES
CC1=CC2=C(C(=C(C(=C2C(C)C)O)O)C=NC3=CC=C(C=C3)C(=O)NCC(=O)O)C(=C1C4=C(C5=C(C=C4C)C(=C(C(=C5C=NC6=CC=C(C=C6)C(=O)NCC(=O)O)O)O)C(C)C)O)O
InChI
InChI=1S/C48H46N4O12/c1-21(2)35-29-15-23(5)37(43(59)39(29)31(41(57)45(35)61)17-49-27-11-7-25(8-12-27)47(63)51-19-33(53)54)38-24(6)16-30-36(22(3)4)46(62)42(58)32(40(30)44(38)60)18-50-28-13-9-26(10-14-28)48(64)52-20-34(55)56/h7-18,21-22,57-62H,19-20H2,1-6H3,(H,51,63)(H,52,64)(H,53,54)(H,55,56)
InChIKey
MWQSXLDULCHKJX-UHFFFAOYSA-N
Compound name
2-[[4-[[7-[8-[[4-(carboxymethylcarbamoyl)phenyl]iminomethyl]-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalen-1-yl]methylideneamino]benzoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

870.3112 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 871.31848 289.1
[M+Na]+ 893.30042 298.3
[M-H]- 869.30392 295.2
[M+NH4]+ 888.34502 295.1
[M+K]+ 909.27436 286.4
[M+H-H2O]+ 853.30846 271.6
[M+HCOO]- 915.30940 295.5
[M+CH3COO]- 929.32505 298.0
[M+Na-2H]- 891.28587 321.7
[M]+ 870.31065 330.2
[M]- 870.31175 330.2
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.