CID 637436

Tasiamide a

Structural Information

Molecular Formula
C42H67N7O10
SMILES
CC[C@H](C)[C@@H](C(=O)NCC(=O)N(C)[C@H](CC1=CC=CC=C1)C(=O)N2CCC[C@H]2C(=O)OC)NC(=O)[C@H](CCC(=O)N)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)O
InChI
InChI=1S/C42H67N7O10/c1-10-26(5)35(46-37(53)30(19-20-33(43)50)48(8)40(56)29(22-25(3)4)45-39(55)36(52)27(6)11-2)38(54)44-24-34(51)47(7)32(23-28-16-13-12-14-17-28)41(57)49-21-15-18-31(49)42(58)59-9/h12-14,16-17,25-27,29-32,35-36,52H,10-11,15,18-24H2,1-9H3,(H2,43,50)(H,44,54)(H,45,55)(H,46,53)/t26-,27-,29-,30-,31-,32+,35-,36-/m0/s1
InChIKey
LNEYJLFOLWPLKO-JQEFZHILSA-N
Compound name
methyl (2S)-1-[(2R)-2-[[2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-hydroxy-3-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

20
Patents

829.49493 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 830.50221 285.6
[M+Na]+ 852.48415 283.6
[M-H]- 828.48765 293.0
[M+NH4]+ 847.52875 288.7
[M+K]+ 868.45809 277.5
[M+H-H2O]+ 812.49219 262.5
[M+HCOO]- 874.49313 288.8
[M+CH3COO]- 888.50878 320.6
[M+Na-2H]- 850.46960 320.3
[M]+ 829.49438 329.9
[M]- 829.49548 329.9
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