CID 155802332

Ns00114523

Structural Information

Molecular Formula
C54H72N8O12
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=CNC3=CC=CC=C32)C(=O)O)C)CC(C)C)/C=C/C(=C/[C@H](C)[C@H](CC4=CC=CC=C4)OC)/C
InChI
InChI=1S/C54H72N8O12/c1-29(2)24-42-51(68)57-39(21-20-30(3)25-31(4)44(74-10)26-36-16-12-11-13-17-36)32(5)47(64)58-41(53(70)71)22-23-45(63)62(9)35(8)50(67)56-34(7)49(66)60-43(27-37-28-55-40-19-15-14-18-38(37)40)52(69)61-46(54(72)73)33(6)48(65)59-42/h11-21,25,28-29,31-34,39,41-44,46,55H,8,22-24,26-27H2,1-7,9-10H3,(H,56,67)(H,57,68)(H,58,64)(H,59,65)(H,60,66)(H,61,69)(H,70,71)(H,72,73)/b21-20+,30-25+/t31-,32-,33-,34+,39-,41+,42-,43-,44-,46+/m0/s1
InChIKey
STMJLSNDMMJCDL-LNXRSHCCSA-N
Compound name
(5R,8S,11R,12S,15S,18S,19S,22R)-8-(1H-indol-3-ylmethyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-15-(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

1024.527 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1025.5343 298.2
[M+Na]+ 1047.5162 301.8
[M-H]- 1023.5197 289.8
[M+NH4]+ 1042.5608 295.5
[M+K]+ 1063.4902 276.4
[M+H-H2O]+ 1007.5243 264.7
[M+HCOO]- 1069.5252 295.8
[M+CH3COO]- 1083.5409 298.1
[M+Na-2H]- 1045.5017 298.0
[M]+ 1024.5265 311.8
[M]- 1024.5275 311.8
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

No patent data available for this compound.