CID 3012490

(3s,6s,9s,13s,19s)-6-benzyl-9-isopropyl-7,12,12-trimethyl-3,19-bis[(1s)-1-methylpropyl]-13-pent-4-ynyl-4,14-dioxa-1,7,10,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone

Structural Information

Molecular Formula
C44H65N5O9
SMILES
CC[C@H](C)[C@H]1C(=O)NCC(=O)O[C@H](C(C(=O)N[C@H](C(=O)N([C@H](C(=O)O[C@H](C(=O)N2CCCC2C(=O)N1)[C@@H](C)CC)CC3=CC=CC=C3)C)C(C)C)(C)C)CCCC#C
InChI
InChI=1S/C44H65N5O9/c1-11-14-16-23-33-44(8,9)43(56)47-35(27(4)5)40(53)48(10)32(25-30-20-17-15-18-21-30)42(55)58-37(29(7)13-3)41(54)49-24-19-22-31(49)38(51)46-36(28(6)12-2)39(52)45-26-34(50)57-33/h1,15,17-18,20-21,27-29,31-33,35-37H,12-14,16,19,22-26H2,2-10H3,(H,45,52)(H,46,51)(H,47,56)/t28-,29-,31?,32-,33-,35-,36-,37-/m0/s1
InChIKey
MGUMDFGKOQUYTD-JZLULZLYSA-N
Compound name
(3S,6S,9S,13S,19S)-6-benzyl-3,19-bis[(2S)-butan-2-yl]-7,12,12-trimethyl-13-pent-4-ynyl-9-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

3
References

9
Patents

807.4782 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 808.48548 289.1
[M+Na]+ 830.46742 291.2
[M-H]- 806.47092 276.2
[M+NH4]+ 825.51202 285.3
[M+K]+ 846.44136 270.8
[M+H-H2O]+ 790.47546 264.3
[M+HCOO]- 852.47640 286.0
[M+CH3COO]- 866.49205 289.0
[M+Na-2H]- 828.45287 292.2
[M]+ 807.47765 293.5
[M]- 807.47875 293.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.