CID 52952542

Cocosamide a

Structural Information

Molecular Formula
C42H57N5O7
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/C42H57N5O7/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/h8,10-11,13-16,18-21,28,31-34,36H,1,9,12,17,22-27H2,2-7H3,(H,43,49)(H,44,53)/t31-,32-,33-,34-,36-/m0/s1
InChIKey
DYRQQWGTDVBUND-NRYNYGQJSA-N
Compound name
(3S,6S,10S,16S,19S)-3,16-dibenzyl-4,9,9,17-tetramethyl-10-pent-4-enyl-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

2
Patents

743.4258 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 744.43308 277.3
[M+Na]+ 766.41502 278.4
[M-H]- 742.41852 278.5
[M+NH4]+ 761.45962 265.9
[M+K]+ 782.38896 272.6
[M+H-H2O]+ 726.42306 269.7
[M+HCOO]- 788.42400 272.6
[M+CH3COO]- 802.43965 281.2
[M+Na-2H]- 764.40047 260.6
[M]+ 743.42525 269.8
[M]- 743.42635 269.8
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

patents stripe