CID 121373839

Schembl17795693

Structural Information

Molecular Formula
C46H45N7O14
SMILES
CC(C)OC1=C(C=CC(=C1)C(=O)O)NC(=O)C2=C(C(=C(C=C2)NC(=O)C3=CC=C(C=C3)NC(=O)C(C(C(=O)N)OC)NC(=O)C4=CC=C(C=C4)NC(=O)C5=CC=C(C=C5)[N+](=O)[O-])OC(C)C)O
InChI
InChI=1S/C46H45N7O14/c1-23(2)66-35-22-28(46(61)62)12-20-33(35)50-44(59)32-19-21-34(38(37(32)54)67-24(3)4)51-42(57)25-6-15-30(16-7-25)49-45(60)36(39(65-5)40(47)55)52-43(58)26-8-13-29(14-9-26)48-41(56)27-10-17-31(18-11-27)53(63)64/h6-24,36,39,54H,1-5H3,(H2,47,55)(H,48,56)(H,49,60)(H,50,59)(H,51,57)(H,52,58)(H,61,62)
InChIKey
HPDAHGRYYHSHHB-UHFFFAOYSA-N
Compound name
4-[[4-[[4-[[4-amino-3-methoxy-2-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

919.3024 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 920.30968 283.7
[M+Na]+ 942.29162 287.4
[M-H]- 918.29512 293.9
[M+NH4]+ 937.33622 290.1
[M+K]+ 958.26556 279.8
[M+H-H2O]+ 902.29966 262.5
[M+HCOO]- 964.30060 290.3
[M+CH3COO]- 978.31625 292.5
[M+Na-2H]- 940.27707 330.5
[M]+ 919.30185 340.2
[M]- 919.30295 340.2
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

patents stripe