CID 146683819

[asp3] mc-fa

Structural Information

Molecular Formula
C48H63N7O12
SMILES
CC1C(NC(=O)C(NC(=O)CC(NC(=O)C(NC(=O)C(NC(=O)C(=C)N(C(=O)CCC(NC1=O)C(=O)O)C)C)CC2=CC=CC=C2)C(=O)O)C)/C=C/C(=C/C(C)C(CC3=CC=CC=C3)OC)/C
InChI
InChI=1S/C48H63N7O12/c1-27(23-28(2)39(67-8)25-34-17-13-10-14-18-34)19-20-35-29(3)42(58)52-36(47(63)64)21-22-41(57)55(7)32(6)45(61)50-31(5)44(60)53-37(24-33-15-11-9-12-16-33)46(62)54-38(48(65)66)26-40(56)49-30(4)43(59)51-35/h9-20,23,28-31,35-39H,6,21-22,24-26H2,1-5,7-8H3,(H,49,56)(H,50,61)(H,51,59)(H,52,58)(H,53,60)(H,54,62)(H,63,64)(H,65,66)/b20-19+,27-23+
InChIKey
GUVILIPFMOUSKE-NCQXFQPCSA-N
Compound name
8-benzyl-18-[(1E,3E)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,15,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

929.4535 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 930.46078 289.1
[M+Na]+ 952.44272 291.4
[M-H]- 928.44622 279.4
[M+NH4]+ 947.48732 285.4
[M+K]+ 968.41666 263.8
[M+H-H2O]+ 912.45076 255.1
[M+HCOO]- 974.45170 286.1
[M+CH3COO]- 988.46735 288.7
[M+Na-2H]- 950.42817 292.4
[M]+ 929.45295 298.4
[M]- 929.45405 298.4
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.