CID 164512350

Dtxsid501333794

Structural Information

Molecular Formula
C44H65N5O9
SMILES
CC[C@@H](C)C1C(=O)N2CCC[C@@H]2C(=O)N([C@@H](C(=O)NCC(=O)O[C@H](C(C(=O)N[C@@H](C(=O)N([C@@H](C(=O)O1)C(C)C)C)C(C)C)(C)C)CCCC#C)CC3=CC=CC=C3)C
InChI
InChI=1S/C44H65N5O9/c1-12-14-16-23-33-44(8,9)43(56)46-35(27(3)4)40(53)48(11)36(28(5)6)42(55)58-37(29(7)13-2)41(54)49-24-19-22-31(49)39(52)47(10)32(25-30-20-17-15-18-21-30)38(51)45-26-34(50)57-33/h1,15,17-18,20-21,27-29,31-33,35-37H,13-14,16,19,22-26H2,2-11H3,(H,45,51)(H,46,56)/t29-,31-,32-,33+,35-,36-,37?/m1/s1
InChIKey
YHMPIYZQVBVDCW-SLOYTULBSA-N
Compound name
(6R,9R,13S,19R,22R)-19-benzyl-3-[(2R)-butan-2-yl]-7,12,12,20-tetramethyl-13-pent-4-ynyl-6,9-di(propan-2-yl)-4,14-dioxa-1,7,10,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

807.4782 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 808.48548 289.3
[M+Na]+ 830.46742 291.8
[M-H]- 806.47092 276.9
[M+NH4]+ 825.51202 285.7
[M+K]+ 846.44136 270.5
[M+H-H2O]+ 790.47546 265.0
[M+HCOO]- 852.47640 286.5
[M+CH3COO]- 866.49205 291.5
[M+Na-2H]- 828.45287 292.9
[M]+ 807.47765 294.2
[M]- 807.47875 294.2
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.