CID 139589855

Grassystatin e

Structural Information

Molecular Formula
C47H76N8O12
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[C@@H]([C@H](CC(C)C)NC(=O)[C@H](CCC(=O)N)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)O)O
InChI
InChI=1S/C47H76N8O12/c1-11-28(6)40(44(63)49-29(7)41(60)51-34(24-31-16-13-12-14-17-31)46(65)55-21-15-18-36(55)47(66)67-10)53-39(59)25-37(57)32(22-26(2)3)50-43(62)35(19-20-38(48)58)54(9)45(64)33(23-27(4)5)52-42(61)30(8)56/h12-14,16-17,26-30,32-37,40,56-57H,11,15,18-25H2,1-10H3,(H2,48,58)(H,49,63)(H,50,62)(H,51,60)(H,52,61)(H,53,59)/t28-,29-,30-,32-,33-,34+,35-,36-,37-,40-/m0/s1
InChIKey
LWDPHBQVPKIFQR-WBGBVLSYSA-N
Compound name
methyl (2S)-1-[(2R)-2-[[(2S)-2-[[(2S,3S)-2-[[(3S,4S)-4-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-4-methylpentanoyl]-methylamino]-5-oxopentanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

944.5583 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 945.56558 306.3
[M+Na]+ 967.54752 301.3
[M-H]- 943.55102 315.0
[M+NH4]+ 962.59212 308.6
[M+K]+ 983.52146 296.9
[M+H-H2O]+ 927.55556 281.4
[M+HCOO]- 989.55650 308.1
[M+CH3COO]- 1003.5722 309.8
[M+Na-2H]- 965.53297 343.8
[M]+ 944.55775 349.0
[M]- 944.55885 349.0
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.