CID 52952543

Cocosamide b

Structural Information

Molecular Formula
C42H55N5O7
SMILES
CC(C)[C@H]1C(=O)N([C@H](C(=O)N2CCC[C@H]2C(=O)N([C@H](C(=O)NCC(=O)O[C@H](C(C(=O)N1)(C)C)CCCC#C)CC3=CC=CC=C3)C)CC4=CC=CC=C4)C
InChI
InChI=1S/C42H55N5O7/c1-8-9-12-23-34-42(4,5)41(53)44-36(28(2)3)40(52)46(7)33(26-30-20-15-11-16-21-30)39(51)47-24-17-22-31(47)38(50)45(6)32(25-29-18-13-10-14-19-29)37(49)43-27-35(48)54-34/h1,10-11,13-16,18-21,28,31-34,36H,9,12,17,22-27H2,2-7H3,(H,43,49)(H,44,53)/t31-,32-,33-,34-,36-/m0/s1
InChIKey
WQLPTPGNWCVEOG-NRYNYGQJSA-N
Compound name
(3S,6S,10S,16S,19S)-3,16-dibenzyl-4,9,9,17-tetramethyl-10-pent-4-ynyl-6-propan-2-yl-11-oxa-1,4,7,14,17-pentazabicyclo[17.3.0]docosane-2,5,8,12,15,18-hexone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

741.41016 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 742.41744 266.9
[M+Na]+ 764.39938 270.8
[M-H]- 740.40288 264.2
[M+NH4]+ 759.44398 255.7
[M+K]+ 780.37332 261.4
[M+H-H2O]+ 724.40742 252.9
[M+HCOO]- 786.40836 258.6
[M+CH3COO]- 800.42401 277.6
[M+Na-2H]- 762.38483 250.3
[M]+ 741.40961 254.1
[M]- 741.41071 254.1
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.