CID 168010375

Viequeamide e

Structural Information

Molecular Formula
C45H67N5O9
SMILES
CCC(C)C1C(=O)O[C@H](C(C(=O)N[C@H](C(=O)N([C@H](C(=O)O[C@H](C(=O)N2CCC[C@H]2C(=O)N([C@H](C(=O)N1)C)C)CC3=CC=CC=C3)C(C)C)C)C(C)C)(C)C)CCCC#C
InChI
InChI=1S/C45H67N5O9/c1-13-15-17-24-34-45(9,10)44(57)47-35(27(3)4)41(54)49(12)37(28(5)6)43(56)58-33(26-31-21-18-16-19-22-31)40(53)50-25-20-23-32(50)39(52)48(11)30(8)38(51)46-36(29(7)14-2)42(55)59-34/h1,16,18-19,21-22,27-30,32-37H,14-15,17,20,23-26H2,2-12H3,(H,46,51)(H,47,57)/t29?,30-,32-,33-,34-,35-,36?,37-/m0/s1
InChIKey
VCMSHTWREYRVSC-XMWOACDWSA-N
Compound name
(3S,6S,9S,13S,19S,22S)-3-benzyl-16-butan-2-yl-7,12,12,19,20-pentamethyl-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

821.4939 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 822.50118 291.3
[M+Na]+ 844.48312 294.0
[M-H]- 820.48662 279.1
[M+NH4]+ 839.52772 287.8
[M+K]+ 860.45706 272.2
[M+H-H2O]+ 804.49116 267.3
[M+HCOO]- 866.49210 288.6
[M+CH3COO]- 880.50775 295.1
[M+Na-2H]- 842.46857 295.5
[M]+ 821.49335 296.6
[M]- 821.49445 296.6
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.