CID 50942792

Microcyclamide mz602

Structural Information

Molecular Formula
C28H38N6O7S
SMILES
CC[C@H](C)[C@H]1C2=NC(=CS2)C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)[C@@H](C)O)CC3=CC=CC=C3)[C@@H](C)O
InChI
InChI=1S/C28H38N6O7S/c1-5-14(2)21-28-31-19(13-42-28)24(38)29-12-20(37)32-22(15(3)35)26(40)30-18(11-17-9-7-6-8-10-17)25(39)34-23(16(4)36)27(41)33-21/h6-10,13-16,18,21-23,35-36H,5,11-12H2,1-4H3,(H,29,38)(H,30,40)(H,32,37)(H,33,41)(H,34,39)/t14-,15+,16+,18-,21-,22-,23-/m0/s1
InChIKey
ADBNSJLKNCMLCN-PQACYZQCSA-N
Compound name
(7S,10S,13S,16S)-10-benzyl-16-[(2S)-butan-2-yl]-7,13-bis[(1R)-1-hydroxyethyl]-18-thia-3,6,9,12,15,20-hexazabicyclo[15.2.1]icosa-1(19),17(20)-diene-2,5,8,11,14-pentone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

602.25226 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.25954 236.9
[M+Na]+ 625.24148 237.6
[M-H]- 601.24498 227.2
[M+NH4]+ 620.28608 227.9
[M+K]+ 641.21542 231.4
[M+H-H2O]+ 585.24952 234.8
[M+HCOO]- 647.25046 225.6
[M+CH3COO]- 661.26611 241.9
[M+Na-2H]- 623.22693 225.1
[M]+ 602.25171 226.8
[M]- 602.25281 226.8
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.