CID 139585753

Raocyclamide b

Structural Information

Molecular Formula
C27H32N6O6S
SMILES
CC[C@H](C)C1C2=NC(=CS2)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C3=NC(=CO3)C(=O)N1)C)CO)CC4=CC=CC=C4
InChI
InChI=1S/C27H32N6O6S/c1-4-14(2)21-27-32-20(13-40-27)25(38)29-17(10-16-8-6-5-7-9-16)22(35)30-18(11-34)23(36)28-15(3)26-31-19(12-39-26)24(37)33-21/h5-9,12-15,17-18,21,34H,4,10-11H2,1-3H3,(H,28,36)(H,29,38)(H,30,35)(H,33,37)/t14-,15-,17+,18+,21?/m0/s1
InChIKey
YHWCLQASEOOYBT-ZUTXQSCOSA-N
Compound name
(11R,14R,17S)-11-benzyl-4-[(2S)-butan-2-yl]-14-(hydroxymethyl)-17-methyl-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

0
Patents

568.2104 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.21768 229.4
[M+Na]+ 591.19962 235.5
[M-H]- 567.20312 224.4
[M+NH4]+ 586.24422 225.9
[M+K]+ 607.17356 230.3
[M+H-H2O]+ 551.20766 227.8
[M+HCOO]- 613.20860 225.3
[M+CH3COO]- 627.22425 231.0
[M+Na-2H]- 589.18507 221.4
[M]+ 568.20985 227.4
[M]- 568.21095 227.4
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.