CID 15885031

Oscillacyclin

Structural Information

Molecular Formula
C47H66N10O14
SMILES
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CO)[C@@H](C)O)[C@@H](C)O)CC3=CC=CC=C3)CC(=O)N)CC4=CC=C(C=C4)O)C
InChI
InChI=1S/C47H66N10O14/c1-6-23(2)36-44(68)49-24(3)39(63)50-30(20-28-14-16-29(61)17-15-28)40(64)52-32(21-35(48)62)47(71)57-18-10-13-34(57)43(67)51-31(19-27-11-8-7-9-12-27)41(65)55-38(26(5)60)46(70)56-37(25(4)59)45(69)53-33(22-58)42(66)54-36/h7-9,11-12,14-17,23-26,30-34,36-38,58-61H,6,10,13,18-22H2,1-5H3,(H2,48,62)(H,49,68)(H,50,63)(H,51,67)(H,52,64)(H,53,69)(H,54,66)(H,55,65)(H,56,70)/t23-,24-,25+,26+,30-,31-,32-,33-,34-,36-,37-,38-/m0/s1
InChIKey
BQQARIDWNCTETM-WVNVVFAISA-N
Compound name
2-[(3S,6S,9S,12S,15S,18S,21S,24S,27S)-24-benzyl-12-[(2S)-butan-2-yl]-18,21-bis[(1R)-1-hydroxyethyl]-15-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-9-methyl-2,5,8,11,14,17,20,23,26-nonaoxo-1,4,7,10,13,16,19,22,25-nonazabicyclo[25.3.0]triacontan-3-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

994.476 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 995.48328 284.4
[M+Na]+ 1017.4652 285.5
[M-H]- 993.46872 271.5
[M+NH4]+ 1012.5098 279.6
[M+K]+ 1033.4392 265.0
[M+H-H2O]+ 977.47326 251.2
[M+HCOO]- 1039.4742 280.1
[M+CH3COO]- 1053.4899 282.7
[M+Na-2H]- 1015.4507 282.3
[M]+ 994.47545 288.2
[M]- 994.47655 288.2
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.