CID 139585806

Microcyclamide 7806b

Structural Information

Molecular Formula
C24H34N6O6S
SMILES
CC[C@H](C)[C@@H]1C2=NC(=CS2)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C3=NC(=CO3)C(=O)N1)C(C)C)[C@@H](C)O)C
InChI
InChI=1S/C24H34N6O6S/c1-7-11(4)17-24-27-15(9-37-24)21(34)25-12(5)19(32)30-18(13(6)31)22(35)28-16(10(2)3)23-26-14(8-36-23)20(33)29-17/h8-13,16-18,31H,7H2,1-6H3,(H,25,34)(H,28,35)(H,29,33)(H,30,32)/t11-,12-,13+,16-,17+,18-/m0/s1
InChIKey
QZBXXIUSHVFCNF-ZIYJYRAWSA-N
Compound name
(4R,11S,14S,17S)-4-[(2S)-butan-2-yl]-14-[(1R)-1-hydroxyethyl]-11-methyl-17-propan-2-yl-19-oxa-6-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,12,15-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

534.2261 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.23338 226.4
[M+Na]+ 557.21532 232.1
[M-H]- 533.21882 218.3
[M+NH4]+ 552.25992 224.7
[M+K]+ 573.18926 228.5
[M+H-H2O]+ 517.22336 226.7
[M+HCOO]- 579.22430 219.9
[M+CH3COO]- 593.23995 234.0
[M+Na-2H]- 555.20077 216.0
[M]+ 534.22555 224.9
[M]- 534.22665 224.9
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.