CID 168010308

Desaetophenineaetokthonostatin

Structural Information

Molecular Formula
C32H60N4O7
SMILES
CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)O)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)N(C)C
InChI
InChI=1S/C32H60N4O7/c1-13-20(5)27(35(10)31(39)26(19(3)4)33-30(38)28(34(8)9)21(6)14-2)24(42-11)18-25(37)36-17-15-16-23(36)29(43-12)22(7)32(40)41/h19-24,26-29H,13-18H2,1-12H3,(H,33,38)(H,40,41)/t20-,21-,22+,23-,24+,26-,27-,28-,29+/m0/s1
InChIKey
KVCOFNFLKLPQCK-ZNVWUHHUSA-N
Compound name
(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S,3S)-2-(dimethylamino)-3-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

612.4462 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.45348 245.7
[M+Na]+ 635.43542 265.0
[M-H]- 611.43892 261.1
[M+NH4]+ 630.48002 270.8
[M+K]+ 651.40936 264.3
[M+H-H2O]+ 595.44346 254.3
[M+HCOO]- 657.44440 225.2
[M+CH3COO]- 671.46005 281.2
[M+Na-2H]- 633.42087 240.6
[M]+ 612.44565 244.3
[M]- 612.44675 244.3
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.