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

1
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

patents stripe