CID 16131968

158681-12-0

Structural Information

Molecular Formula
C63H43N7O25
SMILES
C1=CC(=CC=C1C(=O)C(=O)O)C(=O)NC(C2=CC=C(C=C2)C(=O)NC(C3=CC=C(C=C3)C(=O)N)(C(=O)O)NC(=O)C4=CC=C(C=C4)C(C(=O)O)(NC(=O)C5=CC=C(C=C5)C(=O)C(=O)O)NC(=O)C6=CC=C(C=C6)C(=O)C(=O)O)(C(=O)O)NC(=O)C7=CC=C(C=C7)C(=O)C(=O)O
InChI
InChI=1S/C63H43N7O25/c64-47(75)33-17-23-40(24-18-33)61(58(90)91,69-52(80)38-19-25-41(26-20-38)62(59(92)93,65-48(76)34-9-1-29(2-10-34)43(71)54(82)83)66-49(77)35-11-3-30(4-12-35)44(72)55(84)85)70-53(81)39-21-27-42(28-22-39)63(60(94)95,67-50(78)36-13-5-31(6-14-36)45(73)56(86)87)68-51(79)37-15-7-32(8-16-37)46(74)57(88)89/h1-28H,(H2,64,75)(H,65,76)(H,66,77)(H,67,78)(H,68,79)(H,69,80)(H,70,81)(H,82,83)(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H,92,93)(H,94,95)
InChIKey
WPMWPOBCSSFBNA-UHFFFAOYSA-N
Compound name
2-(4-carbamoylphenyl)-2,2-bis[[4-[carboxy-bis[(4-oxalobenzoyl)amino]methyl]benzoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1297.2308 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1298.2381 316.8
[M+Na]+ 1320.2200 315.3
[M-H]- 1296.2235 331.9
[M+NH4]+ 1315.2646 320.2
[M+K]+ 1336.1940 306.7
[M+H-H2O]+ 1280.2281 288.0
[M+HCOO]- 1342.2290 319.4
[M+CH3COO]- 1356.2447 320.6
[M+Na-2H]- 1318.2055 356.5
[M]+ 1297.2303 346.6
[M]- 1297.2313 346.6
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.