CID 127050883

Tasiamide f

Structural Information

Molecular Formula
C50H74N8O12
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[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](CCC(=O)N)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C)O)O
InChI
InChI=1S/C50H74N8O12/c1-9-30(3)43(47(66)52-29-42(63)56(6)38(27-34-20-15-12-16-21-34)48(67)58-25-17-22-37(58)50(69)70-8)54-41(62)28-39(60)35(26-33-18-13-11-14-19-33)53-46(65)36(23-24-40(51)61)57(7)49(68)44(31(4)10-2)55-45(64)32(5)59/h11-16,18-21,30-32,35-39,43-44,59-60H,9-10,17,22-29H2,1-8H3,(H2,51,61)(H,52,66)(H,53,65)(H,54,62)(H,55,64)/t30-,31-,32-,35-,36-,37-,38+,39-,43-,44-/m0/s1
InChIKey
CJLWKFUIIJXJBZ-PMQPHXACSA-N
Compound name
methyl (2S)-1-[(2R)-2-[[2-[[(2S,3S)-2-[[(3S,4S)-4-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-hydroxypropanoyl]amino]-3-methylpentanoyl]-methylamino]-5-oxopentanoyl]amino]-3-hydroxy-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

978.5426 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 979.54988 311.8
[M+Na]+ 1001.5318 308.5
[M-H]- 977.53532 321.0
[M+NH4]+ 996.57642 314.8
[M+K]+ 1017.5058 303.1
[M+H-H2O]+ 961.53986 285.9
[M+HCOO]- 1023.5408 314.2
[M+CH3COO]- 1037.5565 315.7
[M+Na-2H]- 999.51727 348.8
[M]+ 978.54205 357.8
[M]- 978.54315 357.8
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

No patent data available for this compound.