CID 155802277

Mc-ly(ome)

Structural Information

Molecular Formula
C53H73N7O14
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)CC(C)C)C(=O)O)C)CC2=CC(=C(C=C2)O)OC)/C=C/C(=C/[C@H](C)[C@H](CC3=CC=CC=C3)OC)/C
InChI
InChI=1S/C53H73N7O14/c1-28(2)23-39-51(68)59-45(53(71)72)32(6)47(64)57-40(25-36-18-21-41(61)43(27-36)74-11)50(67)55-37(19-17-29(3)24-30(4)42(73-10)26-35-15-13-12-14-16-35)31(5)46(63)56-38(52(69)70)20-22-44(62)60(9)34(8)49(66)54-33(7)48(65)58-39/h12-19,21,24,27-28,30-33,37-40,42,45,61H,8,20,22-23,25-26H2,1-7,9-11H3,(H,54,66)(H,55,67)(H,56,63)(H,57,64)(H,58,65)(H,59,68)(H,69,70)(H,71,72)/b19-17+,29-24+/t30-,31-,32-,33+,37-,38+,39-,40-,42-,45+/m0/s1
InChIKey
QARMBORJLOKVDT-PWMZSGMGSA-N
Compound name
(5R,8S,11R,12S,15S,18S,19S,22R)-15-[(4-hydroxy-3-methoxyphenyl)methyl]-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

1031.5216 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1032.5289 305.3
[M+Na]+ 1054.5108 307.6
[M-H]- 1030.5143 297.4
[M+NH4]+ 1049.5554 302.0
[M+K]+ 1070.4848 278.9
[M+H-H2O]+ 1014.5189 272.3
[M+HCOO]- 1076.5198 302.3
[M+CH3COO]- 1090.5355 304.5
[M+Na-2H]- 1052.4963 311.3
[M]+ 1031.5211 315.4
[M]- 1031.5221 315.4
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.