CID 636989

Obyanamide

Structural Information

Molecular Formula
C30H41N5O6S
SMILES
CC[C@H]1CC(=O)O[C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N[C@H](C2=NC(=CS2)C(=O)N1)C)CC3=CC=CC=C3)C)C(C)C)C)C
InChI
InChI=1S/C30H41N5O6S/c1-8-21-15-24(36)41-19(5)29(39)35(7)25(17(2)3)30(40)34(6)23(14-20-12-10-9-11-13-20)27(38)31-18(4)28-33-22(16-42-28)26(37)32-21/h9-13,16-19,21,23,25H,8,14-15H2,1-7H3,(H,31,38)(H,32,37)/t18-,19-,21-,23-,25-/m0/s1
InChIKey
HTERYHQTEBIQTA-USLAZGEGSA-N
Compound name
(2S,5S,8S,11S,15S)-5-benzyl-15-ethyl-2,6,9,11-tetramethyl-8-propan-2-yl-12-oxa-20-thia-3,6,9,16,21-pentazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

14
Patents

599.2778 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 600.28508 244.9
[M+Na]+ 622.26702 250.7
[M-H]- 598.27052 243.7
[M+NH4]+ 617.31162 240.1
[M+K]+ 638.24096 245.6
[M+H-H2O]+ 582.27506 241.5
[M+HCOO]- 644.27600 241.4
[M+CH3COO]- 658.29165 252.5
[M+Na-2H]- 620.25247 231.9
[M]+ 599.27725 242.9
[M]- 599.27835 242.9
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

patents stripe