CID 50941350

Microcyclamide mz568

Structural Information

Molecular Formula
C25H40N6O7S
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](C(=O)N[C@H](C(=O)N1)[C@@H](C)O)C(C)C)[C@@H](C)O)C
InChI
InChI=1S/C25H40N6O7S/c1-8-11(4)17-25-27-15(9-39-25)21(35)26-12(5)20(34)30-18(13(6)32)23(37)28-16(10(2)3)22(36)31-19(14(7)33)24(38)29-17/h9-14,16-19,32-33H,8H2,1-7H3,(H,26,35)(H,28,37)(H,29,38)(H,30,34)(H,31,36)/t11-,12-,13+,14+,16-,17-,18-,19-/m0/s1
InChIKey
SVGNQHFSKCBLNV-FENUFEPCSA-N
Compound name
(4S,7S,10S,13S,16S)-16-[(2S)-butan-2-yl]-7,13-bis[(1R)-1-hydroxyethyl]-4-methyl-10-propan-2-yl-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

568.26794 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.27522 234.2
[M+Na]+ 591.25716 235.8
[M-H]- 567.26066 221.8
[M+NH4]+ 586.30176 227.5
[M+K]+ 607.23110 230.7
[M+H-H2O]+ 551.26520 234.1
[M+HCOO]- 613.26614 221.6
[M+CH3COO]- 627.28179 239.3
[M+Na-2H]- 589.24261 237.2
[M]+ 568.26739 225.4
[M]- 568.26849 225.4
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.