CID 76314390

Balgacyclamide b

Structural Information

Molecular Formula
C25H38N6O6S
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=N[C@@H]([C@H](O3)C)C(=O)N1)C(C)C)[C@@H](C)O)C
InChI
InChI=1S/C25H38N6O6S/c1-8-11(4)17-25-27-15(9-38-25)21(34)26-12(5)20(33)30-18(13(6)32)22(35)28-16(10(2)3)24-31-19(14(7)37-24)23(36)29-17/h9-14,16-19,32H,8H2,1-7H3,(H,26,34)(H,28,35)(H,29,36)(H,30,33)/t11-,12+,13+,14+,16-,17+,18-,19-/m0/s1
InChIKey
XRULOHJFZLNAKT-VODSQIEYSA-N
Compound name
(1S,4R,11R,14S,17S,20R)-4-[(2S)-butan-2-yl]-14-[(1R)-1-hydroxyethyl]-11,20-dimethyl-17-propan-2-yl-19-oxa-6-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-5(22),7,18(21)-triene-2,9,12,15-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

550.2573 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.26458 233.0
[M+Na]+ 573.24652 237.1
[M-H]- 549.25002 224.0
[M+NH4]+ 568.29112 230.7
[M+K]+ 589.22046 233.7
[M+H-H2O]+ 533.25456 233.8
[M+HCOO]- 595.25550 223.3
[M+CH3COO]- 609.27115 239.0
[M+Na-2H]- 571.23197 219.9
[M]+ 550.25675 229.6
[M]- 550.25785 229.6
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.