CID 155801668

Mc-ahppaahppa

Structural Information

Molecular Formula
C59H77N7O14
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)CCCC2=CC=C(C=C2)O)C(=O)O)C)CCCC3=CC=C(C=C3)O)/C=C/C(=C/[C@H](C)[C@H](CC4=CC=CC=C4)OC)/C
InChI
InChI=1S/C59H77N7O14/c1-34(32-35(2)49(80-8)33-42-14-10-9-11-15-42)20-29-45-36(3)52(70)64-48(58(76)77)30-31-50(69)66(7)39(6)55(73)60-38(5)54(72)63-47(19-13-17-41-23-27-44(68)28-24-41)57(75)65-51(59(78)79)37(4)53(71)62-46(56(74)61-45)18-12-16-40-21-25-43(67)26-22-40/h9-11,14-15,20-29,32,35-38,45-49,51,67-68H,6,12-13,16-19,30-31,33H2,1-5,7-8H3,(H,60,73)(H,61,74)(H,62,71)(H,63,72)(H,64,70)(H,65,75)(H,76,77)(H,78,79)/b29-20+,34-32+/t35-,36-,37-,38+,45-,46-,47-,48+,49-,51+/m0/s1
InChIKey
BTTNRPYLPGDHOC-HRTZVOIPSA-N
Compound name
(5R,8S,11R,12S,15S,18S,19S,22R)-8,15-bis[3-(4-hydroxyphenyl)propyl]-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

1107.5529 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1108.5602 309.9
[M+Na]+ 1130.5421 313.8
[M-H]- 1106.5456 302.3
[M+NH4]+ 1125.5867 307.2
[M+K]+ 1146.5161 285.1
[M+H-H2O]+ 1090.5502 275.9
[M+HCOO]- 1152.5511 307.4
[M+CH3COO]- 1166.5668 309.4
[M+Na-2H]- 1128.5276 316.3
[M]+ 1107.5524 322.6
[M]- 1107.5534 322.6
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.