CID 146683693

Tasiamid d

Structural Information

Molecular Formula
C40H62N6O11
SMILES
CC[C@H](C)[C@H](C(=O)N[C@@H](C)C(=O)N[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](C(C)C)OC(=O)[C@H](C(C)C)O
InChI
InChI=1S/C40H62N6O11/c1-10-24(6)31(44-35(50)28(18-19-30(41)47)45(8)38(53)33(23(4)5)57-40(55)32(48)22(2)3)36(51)42-25(7)34(49)43-27(21-26-15-12-11-13-16-26)37(52)46-20-14-17-29(46)39(54)56-9/h11-13,15-16,22-25,27-29,31-33,48H,10,14,17-21H2,1-9H3,(H2,41,47)(H,42,51)(H,43,49)(H,44,50)/t24-,25-,27+,28-,29-,31+,32-,33+/m0/s1
InChIKey
MESKRLDNXYODAI-KCSPEMMSSA-N
Compound name
methyl (2S)-1-[(2R)-2-[[(2S)-2-[[(2R,3S)-2-[[(2S)-5-amino-2-[[(2R)-2-[(2S)-2-hydroxy-3-methylbutanoyl]oxy-3-methylbutanoyl]-methylamino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

802.44763 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 803.45491 275.8
[M+Na]+ 825.43685 273.7
[M-H]- 801.44035 283.2
[M+NH4]+ 820.48145 278.8
[M+K]+ 841.41079 267.4
[M+H-H2O]+ 785.44489 252.9
[M+HCOO]- 847.44583 279.2
[M+CH3COO]- 861.46148 311.5
[M+Na-2H]- 823.42230 308.8
[M]+ 802.44708 318.1
[M]- 802.44818 318.1
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.