CID 3010884

Hirsutellide

Structural Information

Molecular Formula
C37H50N4O7
SMILES
CC[C@@H](C)[C@H]1C(=O)N(CC(=O)O[C@@H](C(=O)N[C@H](C(=O)N(CC(=O)C[C@@H](C(=O)N1)CC2=CC=CC=C2)C)[C@H](C)CC)CC3=CC=CC=C3)C
InChI
InChI=1S/C37H50N4O7/c1-7-24(3)32-37(47)41(6)23-31(43)48-30(20-27-17-13-10-14-18-27)35(45)39-33(25(4)8-2)36(46)40(5)22-29(42)21-28(34(44)38-32)19-26-15-11-9-12-16-26/h9-18,24-25,28,30,32-33H,7-8,19-23H2,1-6H3,(H,38,44)(H,39,45)/t24-,25-,28+,30-,32+,33+/m1/s1
InChIKey
PMYAVDUXOFSTCU-UGDUUNROSA-N
Compound name
(6S,9S,15S,18R)-9,18-dibenzyl-6,15-bis[(2R)-butan-2-yl]-4,13-dimethyl-1-oxa-4,7,13,16-tetrazacyclooctadecane-2,5,8,11,14,17-hexone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

662.3679 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.37518 259.3
[M+Na]+ 685.35712 260.3
[M-H]- 661.36062 260.5
[M+NH4]+ 680.40172 247.7
[M+K]+ 701.33106 255.4
[M+H-H2O]+ 645.36516 250.8
[M+HCOO]- 707.36610 258.2
[M+CH3COO]- 721.38175 267.0
[M+Na-2H]- 683.34257 244.8
[M]+ 662.36735 251.8
[M]- 662.36845 251.8
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.