CID 146683816

Mc-faba

Structural Information

Molecular Formula
C50H67N7O12
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)CC2=CC=CC=C2)C)C)C(=O)O)C)/C=C/C(=C/[C@H](C)[C@H](CC3=CC=CC=C3)OC)/C
InChI
InChI=1S/C50H67N7O12/c1-10-36-47(63)53-37(22-21-28(2)25-29(3)40(69-9)27-35-19-15-12-16-20-35)30(4)43(59)54-38(49(65)66)23-24-41(58)57(8)33(7)46(62)51-32(6)45(61)55-39(26-34-17-13-11-14-18-34)48(64)56-42(50(67)68)31(5)44(60)52-36/h11-22,25,29-32,36-40,42H,7,10,23-24,26-27H2,1-6,8-9H3,(H,51,62)(H,52,60)(H,53,63)(H,54,59)(H,55,61)(H,56,64)(H,65,66)(H,67,68)/b22-21+,28-25+/t29-,30-,31-,32+,36-,37-,38+,39-,40-,42+/m0/s1
InChIKey
ODVYEKWJJWPDCB-PMAKFENQSA-N
Compound name
(5R,8S,11R,12S,15S,18S,19S,22R)-8-benzyl-15-ethyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-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

957.48474 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 958.49202 295.1
[M+Na]+ 980.47396 297.8
[M-H]- 956.47746 285.8
[M+NH4]+ 975.51856 291.6
[M+K]+ 996.44790 269.5
[M+H-H2O]+ 940.48200 261.4
[M+HCOO]- 1002.4829 292.2
[M+CH3COO]- 1016.4986 294.7
[M+Na-2H]- 978.45941 299.1
[M]+ 957.48419 304.9
[M]- 957.48529 304.9
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.