CID 146684775

Mc-yy

Structural Information

Molecular Formula
C55H69N7O14
SMILES
C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)C)CC2=CC=C(C=C2)O)C(=O)O)C)CC3=CC=C(C=C3)O)/C=C/C(=C/[C@H](C)[C@H](CC4=CC=CC=C4)OC)/C
InChI
InChI=1S/C55H69N7O14/c1-30(26-31(2)45(76-8)29-36-12-10-9-11-13-36)14-23-41-32(3)48(66)58-42(54(72)73)24-25-46(65)62(7)35(6)51(69)56-34(5)50(68)60-44(28-38-17-21-40(64)22-18-38)53(71)61-47(55(74)75)33(4)49(67)59-43(52(70)57-41)27-37-15-19-39(63)20-16-37/h9-23,26,31-34,41-45,47,63-64H,6,24-25,27-29H2,1-5,7-8H3,(H,56,69)(H,57,70)(H,58,66)(H,59,67)(H,60,68)(H,61,71)(H,72,73)(H,74,75)/b23-14+,30-26+/t31-,32-,33-,34+,41-,42+,43-,44-,45-,47+/m0/s1
InChIKey
PGLPSVMYGXSNBK-KQTAPMBTSA-N
Compound name
(5R,8S,11R,12S,15S,18S,19S,22R)-8,15-bis[(4-hydroxyphenyl)methyl]-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

1
Patents

1051.4902 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1052.4975 300.1
[M+Na]+ 1074.4794 303.9
[M-H]- 1050.4829 292.4
[M+NH4]+ 1069.5240 297.4
[M+K]+ 1090.4534 275.7
[M+H-H2O]+ 1034.4875 266.4
[M+HCOO]- 1096.4884 297.8
[M+CH3COO]- 1110.5041 300.1
[M+Na-2H]- 1072.4649 306.0
[M]+ 1051.4897 312.8
[M]- 1051.4907 312.8
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

patents stripe