CID 139586607

Raocyclamide a

Structural Information

Molecular Formula
C27H30N6O5S
SMILES
CC[C@H](C)C1C2=NC(=CS2)C(=O)N[C@@H](C3=N[C@H](CO3)C(=O)N[C@H](C4=NC(=CO4)C(=O)N1)C)CC5=CC=CC=C5
InChI
InChI=1S/C27H30N6O5S/c1-4-14(2)21-27-32-20(13-39-27)24(36)29-17(10-16-8-6-5-7-9-16)26-31-18(12-38-26)22(34)28-15(3)25-30-19(11-37-25)23(35)33-21/h5-9,11,13-15,17-18,21H,4,10,12H2,1-3H3,(H,28,34)(H,29,36)(H,33,35)/t14-,15-,17+,18+,21?/m0/s1
InChIKey
PNCLWRPJCHTJRB-ZUTXQSCOSA-N
Compound name
(4R,8R,11S)-4-benzyl-18-[(2S)-butan-2-yl]-11-methyl-6,13-dioxa-20-thia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),12(23),14,19(22)-pentaene-2,9,16-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

550.1998 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.20708 219.0
[M+Na]+ 573.18902 226.7
[M-H]- 549.19252 217.6
[M+NH4]+ 568.23362 219.8
[M+K]+ 589.16296 224.5
[M+H-H2O]+ 533.19706 219.0
[M+HCOO]- 595.19800 217.6
[M+CH3COO]- 609.21365 222.9
[M+Na-2H]- 571.17447 211.5
[M]+ 550.19925 221.5
[M]- 550.20035 221.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.