CID 10440686

Tasipeptin a

Structural Information

Molecular Formula
C45H71N7O10
SMILES
CCCC(=O)N[C@@H](C(C)C)C(=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/C45H71N7O10/c1-12-16-34(53)48-36(26(6)7)41(57)50-38-28(10)62-45(61)37(27(8)9)49-40(56)32(23-29-17-14-13-15-18-29)51(11)44(60)33(22-25(4)5)52-35(54)20-19-30(43(52)59)46-39(55)31(21-24(2)3)47-42(38)58/h13-15,17-18,24-28,30-33,35-38,54H,12,16,19-23H2,1-11H3,(H,46,55)(H,47,58)(H,48,53)(H,49,56)(H,50,57)/t28-,30+,31+,32+,33+,35-,36+,37+,38+/m1/s1
InChIKey
RUCVBGWUPBXPNT-LHBJIRMKSA-N
Compound name
(2S)-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]-2-(butanoylamino)-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

869.52625 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 870.53353 303.6
[M+Na]+ 892.51547 304.3
[M-H]- 868.51897 296.1
[M+NH4]+ 887.56007 301.1
[M+K]+ 908.48941 282.0
[M+H-H2O]+ 852.52351 276.0
[M+HCOO]- 914.52445 301.4
[M+CH3COO]- 928.54010 303.8
[M+Na-2H]- 890.50092 317.2
[M]+ 869.52570 319.6
[M]- 869.52680 319.6
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