CID 71466917

Viequeamide a

Structural Information

Molecular Formula
C42H69N5O10
SMILES
CC[C@H](C)[C@@H]1C(=O)N2CCC[C@H]2C(=O)N([C@H](C(=O)NC(C(=O)O[C@H](C(C(=O)N[C@H](C(=O)N([C@H](C(=O)O1)C(C)C)C)C(C)C)(C)C)CCCC#C)[C@@H](C)O)C(C)C)C
InChI
InChI=1S/C42H69N5O10/c1-15-17-18-21-29-42(11,12)41(55)44-30(23(3)4)37(51)46(14)33(25(7)8)40(54)57-34(26(9)16-2)38(52)47-22-19-20-28(47)36(50)45(13)32(24(5)6)35(49)43-31(27(10)48)39(53)56-29/h1,23-34,48H,16-22H2,2-14H3,(H,43,49)(H,44,55)/t26-,27+,28-,29-,30-,31?,32-,33-,34+/m0/s1
InChIKey
WRHBDNJXUOKAGU-JKHSHXPWSA-N
Compound name
(3R,6S,9S,13S,19S,22S)-3-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxyethyl]-7,12,12,20-tetramethyl-13-pent-4-ynyl-6,9,19-tri(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

0
Patents

803.50446 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 804.51174 287.4
[M+Na]+ 826.49368 288.3
[M-H]- 802.49718 275.5
[M+NH4]+ 821.53828 283.5
[M+K]+ 842.46762 267.4
[M+H-H2O]+ 786.50172 264.4
[M+HCOO]- 848.50266 284.3
[M+CH3COO]- 862.51831 293.1
[M+Na-2H]- 824.47913 292.9
[M]+ 803.50391 291.5
[M]- 803.50501 291.5
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.