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

1
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

patents stripe