CID 146684753

[asp3,dhb7]mc-ly

Structural Information

Molecular Formula
C51H69N7O13
SMILES
C/C=C\1/C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](CC(=O)N[C@H](C(=O)N[C@H]([C@@H](C(=O)N[C@H](CCC(=O)N1)C(=O)O)C)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C)CC3=CC=C(C=C3)O)C(=O)O)CC(C)C)C
InChI
InChI=1S/C51H69N7O13/c1-9-36-47(64)52-32(7)46(63)57-39(23-28(2)3)48(65)58-41(51(69)70)27-44(61)54-40(25-34-16-18-35(59)19-17-34)49(66)55-37(31(6)45(62)56-38(50(67)68)21-22-43(60)53-36)20-15-29(4)24-30(5)42(71-8)26-33-13-11-10-12-14-33/h9-20,24,28,30-32,37-42,59H,21-23,25-27H2,1-8H3,(H,52,64)(H,53,60)(H,54,61)(H,55,66)(H,56,62)(H,57,63)(H,58,65)(H,67,68)(H,69,70)/b20-15+,29-24+,36-9-/t30-,31-,32+,37-,38+,39-,40-,41+,42-/m0/s1
InChIKey
OSIYJQIKKULRMP-HUJPHHKLSA-N
Compound name
(2Z,5R,8S,11R,15S,18S,19S,22R)-2-ethylidene-15-[(4-hydroxyphenyl)methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-5,19-dimethyl-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

987.49536 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 988.50264 294.9
[M+Na]+ 1010.4846 296.4
[M-H]- 986.48808 285.9
[M+NH4]+ 1005.5292 291.2
[M+K]+ 1026.4585 269.8
[M+H-H2O]+ 970.49262 260.5
[M+HCOO]- 1032.4936 291.6
[M+CH3COO]- 1046.5092 294.1
[M+Na-2H]- 1008.4700 299.5
[M]+ 987.49481 304.5
[M]- 987.49591 304.5
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.