CID 146684778

[d-asp3,(e)-dhb7]mc-htyw

Structural Information

Molecular Formula
C57H70N8O13
SMILES
C/C=C/1\C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](CC(=O)N[C@H](C(=O)N[C@H]([C@@H](C(=O)N[C@H](CCC(=O)N1)C(=O)O)C)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C)CC3=CNC4=CC=CC=C43)C(=O)O)CCC5=CC=C(C=C5)O)C
InChI
InChI=1S/C57H70N8O13/c1-7-41-53(71)59-35(5)52(70)63-44(24-20-36-18-21-39(66)22-19-36)54(72)65-47(57(76)77)30-50(68)61-46(29-38-31-58-43-16-12-11-15-40(38)43)55(73)62-42(34(4)51(69)64-45(56(74)75)25-26-49(67)60-41)23-17-32(2)27-33(3)48(78-6)28-37-13-9-8-10-14-37/h7-19,21-23,27,31,33-35,42,44-48,58,66H,20,24-26,28-30H2,1-6H3,(H,59,71)(H,60,67)(H,61,68)(H,62,73)(H,63,70)(H,64,69)(H,65,72)(H,74,75)(H,76,77)/b23-17+,32-27+,41-7+/t33-,34-,35+,42-,44-,45+,46-,47+,48-/m0/s1
InChIKey
AQBLNSUXUYUERE-KDEIUMRESA-N
Compound name
(2E,5R,8S,11R,15S,18S,19S,22R)-2-ethylidene-8-[2-(4-hydroxyphenyl)ethyl]-15-(1H-indol-3-ylmethyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-5,19-dimethyl-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

1074.5062 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1075.5135 291.7
[M+Na]+ 1097.4954 296.2
[M-H]- 1073.4989 283.4
[M+NH4]+ 1092.5400 289.4
[M+K]+ 1113.4694 272.4
[M+H-H2O]+ 1057.5035 257.4
[M+HCOO]- 1119.5044 289.7
[M+CH3COO]- 1133.5201 292.1
[M+Na-2H]- 1095.4809 291.7
[M]+ 1074.5057 306.3
[M]- 1074.5067 306.3
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.