CID 6434216

36856-28-7

Structural Information

Molecular Formula
C30H39NO5S
SMILES
CCSC1CC(=O)C23[C@@H](/C=C/C[C@@H](C(=O)[C@]1(C)O)C)[C@@H](C(=C)[C@H]([C@H]2[C@@H](NC3=O)CC4=CC=CC=C4)C)O
InChI
InChI=1S/C30H39NO5S/c1-6-37-24-16-23(32)30-21(14-10-11-17(2)27(34)29(24,5)36)26(33)19(4)18(3)25(30)22(31-28(30)35)15-20-12-8-7-9-13-20/h7-10,12-14,17-18,21-22,24-26,33,36H,4,6,11,15-16H2,1-3,5H3,(H,31,35)/b14-10+/t17-,18+,21-,22-,24?,25-,26+,29+,30?/m0/s1
InChIKey
TWZRUQVFSZZLMV-UZOPLTMISA-N
Compound name
(5S,7S,9E,11R,12S,14S,15R,16S)-16-benzyl-4-ethylsulfanyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-17-azatricyclo[9.7.0.01,15]octadec-9-ene-2,6,18-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

525.2549 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.26218 223.4
[M+Na]+ 548.24412 228.7
[M-H]- 524.24762 223.7
[M+NH4]+ 543.28872 231.8
[M+K]+ 564.21806 222.2
[M+H-H2O]+ 508.25216 221.3
[M+HCOO]- 570.25310 224.0
[M+CH3COO]- 584.26875 238.8
[M+Na-2H]- 546.22957 215.4
[M]+ 525.25435 219.4
[M]- 525.25545 219.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.