CID 171990339

Monomethylaetokthonostatin

Structural Information

Molecular Formula
C42H73N5O7
SMILES
CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)NC(CC2=CC=CC=C2)C(C)OC)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC
InChI
InChI=1S/C42H73N5O7/c1-14-27(5)37(43-9)41(50)45-36(26(3)4)42(51)46(10)38(28(6)15-2)34(53-12)25-35(48)47-23-19-22-33(47)39(54-13)29(7)40(49)44-32(30(8)52-11)24-31-20-17-16-18-21-31/h16-18,20-21,26-30,32-34,36-39,43H,14-15,19,22-25H2,1-13H3,(H,44,49)(H,45,50)/t27-,28-,29+,30?,32?,33-,34+,36-,37-,38-,39+/m0/s1
InChIKey
KDCAOWORTWHEIW-UDUHRBRXSA-N
Compound name
(2S,3S)-N-[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-3-[(3-methoxy-1-phenylbutan-2-yl)amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

759.551 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 760.55828 263.8
[M+Na]+ 782.54022 285.4
[M-H]- 758.54372 280.2
[M+NH4]+ 777.58482 289.5
[M+K]+ 798.51416 284.2
[M+H-H2O]+ 742.54826 272.9
[M+HCOO]- 804.54920 241.2
[M+CH3COO]- 818.56485 308.4
[M+Na-2H]- 780.52567 257.7
[M]+ 759.55045 261.2
[M]- 759.55155 261.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.