CID 146683898

Mc-lbu

Structural Information

Molecular Formula
C47H69N7O12
SMILES
CC[C@H]1C(=O)N[C@H]([C@@H](C(=O)N[C@H](CCC(=O)N(C(=C)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H]([C@@H](C(=O)N1)C)C(=O)O)CC(C)C)C)C)C(=O)O)C)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C
InChI
InChI=1S/C47H69N7O12/c1-12-33-44(60)50-34(19-18-26(4)23-27(5)37(66-11)24-32-16-14-13-15-17-32)28(6)40(56)51-35(46(62)63)20-21-38(55)54(10)31(9)43(59)48-30(8)42(58)52-36(22-25(2)3)45(61)53-39(47(64)65)29(7)41(57)49-33/h13-19,23,25,27-30,33-37,39H,9,12,20-22,24H2,1-8,10-11H3,(H,48,59)(H,49,57)(H,50,60)(H,51,56)(H,52,58)(H,53,61)(H,62,63)(H,64,65)/b19-18+,26-23+/t27-,28-,29-,30+,33-,34-,35+,36-,37-,39+/m0/s1
InChIKey
XPANWVSGPFXZCM-GZGPOYOASA-N
Compound name
(5R,8S,11R,12S,15S,18S,19S,22R)-15-ethyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-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

923.5004 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 924.50768 294.9
[M+Na]+ 946.48962 295.9
[M-H]- 922.49312 285.1
[M+NH4]+ 941.53422 290.7
[M+K]+ 962.46356 268.0
[M+H-H2O]+ 906.49766 262.1
[M+HCOO]- 968.49860 291.3
[M+CH3COO]- 982.51425 293.8
[M+Na-2H]- 944.47507 299.0
[M]+ 923.49985 301.8
[M]- 923.50095 301.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.