CID 9987747

Tasipeptin b

Structural Information

Molecular Formula
C40H62N6O9
SMILES
CCCC(=O)N[C@H]1[C@H](OC(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](N2[C@@H](CC[C@@H](C2=O)NC(=O)[C@@H](NC1=O)CC(C)C)O)CC(C)C)C)CC3=CC=CC=C3)C(C)C)C
InChI
InChI=1S/C40H62N6O9/c1-10-14-31(47)43-34-25(8)55-40(54)33(24(6)7)44-36(50)29(21-26-15-12-11-13-16-26)45(9)39(53)30(20-23(4)5)46-32(48)18-17-27(38(46)52)41-35(49)28(19-22(2)3)42-37(34)51/h11-13,15-16,22-25,27-30,32-34,48H,10,14,17-21H2,1-9H3,(H,41,49)(H,42,51)(H,43,47)(H,44,50)/t25-,27+,28+,29+,30+,32-,33+,34+/m1/s1
InChIKey
SLJZYOVZWGGRQB-GRYOGVIMSA-N
Compound name
N-[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-21-hydroxy-4,11-dimethyl-2,15-bis(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

770.4578 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 771.46508 284.9
[M+Na]+ 793.44702 286.9
[M-H]- 769.45052 274.9
[M+NH4]+ 788.49162 282.0
[M+K]+ 809.42096 264.4
[M+H-H2O]+ 753.45506 258.5
[M+HCOO]- 815.45600 282.9
[M+CH3COO]- 829.47165 292.9
[M+Na-2H]- 791.43247 294.1
[M]+ 770.45725 294.6
[M]- 770.45835 294.6
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

patents stripe