CID 15221652

Schembl29804687

Structural Information

Molecular Formula
C41H70N4O8
SMILES
CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@@H]1[C@@H]([C@@H](C)C(=O)O[C@@H](CC2=CC=CC=C2)CO)OC)OC)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)N(C)C
InChI
InChI=1S/C41H70N4O8/c1-13-27(5)35(42-39(48)36(26(3)4)43(8)9)40(49)44(10)37(28(6)14-2)33(51-11)24-34(47)45-22-18-21-32(45)38(52-12)29(7)41(50)53-31(25-46)23-30-19-16-15-17-20-30/h15-17,19-20,26-29,31-33,35-38,46H,13-14,18,21-25H2,1-12H3,(H,42,48)/t27-,28-,29+,31-,32+,33+,35-,36-,37-,38+/m0/s1
InChIKey
SFXKEJBUVQPGJV-NUMRLBQESA-N
Compound name
[(2S)-1-hydroxy-3-phenylpropan-2-yl] (2R,3R)-3-[(2R)-1-[(3R,4S,5S)-4-[[(2S,3S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylpentanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

746.51935 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 747.52663 263.0
[M+Na]+ 769.50857 283.4
[M-H]- 745.51207 278.4
[M+NH4]+ 764.55317 290.4
[M+K]+ 785.48251 282.5
[M+H-H2O]+ 729.51661 273.2
[M+HCOO]- 791.51755 242.5
[M+CH3COO]- 805.53320 302.6
[M+Na-2H]- 767.49402 256.9
[M]+ 746.51880 263.1
[M]- 746.51990 263.1
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.