CID 146683824

Mc-oiaaba

Structural Information

Molecular Formula
C52H68N8O13
SMILES
CC[C@H]1C(=O)N[C@H]([C@@H](C(=O)N[C@H](CCC(=O)N(C(=C)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H]([C@@H](C(=O)N1)C)C(=O)O)CC2C3=CC=CC=C3NC2=O)C)C)C(=O)O)C)/C=C/C(=C/[C@H](C)[C@H](CC4=CC=CC=C4)OC)/C
InChI
InChI=1S/C52H68N8O13/c1-10-36-49(67)55-37(21-20-27(2)24-28(3)41(73-9)25-33-16-12-11-13-17-33)29(4)44(62)57-39(51(69)70)22-23-42(61)60(8)32(7)47(65)53-31(6)46(64)58-40(26-35-34-18-14-15-19-38(34)56-48(35)66)50(68)59-43(52(71)72)30(5)45(63)54-36/h11-21,24,28-31,35-37,39-41,43H,7,10,22-23,25-26H2,1-6,8-9H3,(H,53,65)(H,54,63)(H,55,67)(H,56,66)(H,57,62)(H,58,64)(H,59,68)(H,69,70)(H,71,72)/b21-20+,27-24+/t28-,29-,30-,31+,35?,36-,37-,39+,40-,41-,43+/m0/s1
InChIKey
RMLFSXGWVPECCA-NNOGGRAWSA-N
Compound name
(5R,8S,11R,12S,15S,18S,19S,22R)-15-ethyl-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-8-[(2-oxo-1,3-dihydroindol-3-yl)methyl]-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

1012.4906 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1013.4979 296.4
[M+Na]+ 1035.4798 298.8
[M-H]- 1011.4833 286.6
[M+NH4]+ 1030.5244 292.8
[M+K]+ 1051.4538 274.4
[M+H-H2O]+ 995.48786 263.6
[M+HCOO]- 1057.4888 293.2
[M+CH3COO]- 1071.5045 295.6
[M+Na-2H]- 1033.4653 295.3
[M]+ 1012.4901 304.5
[M]- 1012.4911 304.5
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.