CID 155802238

Mc-lnfk

Structural Information

Molecular Formula
C54H72N8O14
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)CC(=O)C2=CC=CC=C2NC=O)/C=C/C(=C/[C@H](C)[C@H](CC3=CC=CC=C3)OC)/C
InChI
InChI=1S/C54H72N8O14/c1-29(2)24-41-52(71)61-46(54(74)75)33(6)48(67)59-42(27-43(64)37-18-14-15-19-39(37)55-28-63)51(70)57-38(21-20-30(3)25-31(4)44(76-10)26-36-16-12-11-13-17-36)32(5)47(66)58-40(53(72)73)22-23-45(65)62(9)35(8)50(69)56-34(7)49(68)60-41/h11-21,25,28-29,31-34,38,40-42,44,46H,8,22-24,26-27H2,1-7,9-10H3,(H,55,63)(H,56,69)(H,57,70)(H,58,66)(H,59,67)(H,60,68)(H,61,71)(H,72,73)(H,74,75)/b21-20+,30-25+/t31-,32-,33-,34+,38-,40+,41-,42-,44-,46+/m0/s1
InChIKey
OAOHFDVVSNPTDA-AGMMBEPNSA-N
Compound name
(5R,8S,11R,12S,15S,18S,19S,22R)-15-[2-(2-formamidophenyl)-2-oxoethyl]-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

1056.5168 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1057.5241 311.0
[M+Na]+ 1079.5060 312.0
[M-H]- 1055.5095 303.6
[M+NH4]+ 1074.5506 307.5
[M+K]+ 1095.4800 284.4
[M+H-H2O]+ 1039.5141 276.8
[M+HCOO]- 1101.5150 307.6
[M+CH3COO]- 1115.5307 309.7
[M+Na-2H]- 1077.4915 318.7
[M]+ 1056.5163 322.9
[M]- 1056.5173 322.9
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.