CID 139589740

Kohamamide a

Structural Information

Molecular Formula
C41H67N5O9
SMILES
CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](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)CC(C)C
InChI
InChI=1S/C41H67N5O9/c1-14-16-17-20-30-41(11,12)40(53)44-31(24(5)6)36(49)45(13)32(25(7)8)39(52)55-33(26(9)15-2)37(50)46-21-18-19-29(46)35(48)43-28(22-23(3)4)34(47)42-27(10)38(51)54-30/h1,23-33H,15-22H2,2-13H3,(H,42,47)(H,43,48)(H,44,53)/t26-,27-,28-,29-,30-,31-,32-,33-/m0/s1
InChIKey
SYMJQMVNHFFMJD-DKTXOJPGSA-N
Compound name
(3S,6S,9S,13S,16S,19S,22S)-3-[(2S)-butan-2-yl]-7,12,12,16-tetramethyl-19-(2-methylpropyl)-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

1
References

0
Patents

773.4939 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 774.50118 284.5
[M+Na]+ 796.48312 285.5
[M-H]- 772.48662 271.6
[M+NH4]+ 791.52772 280.4
[M+K]+ 812.45706 265.2
[M+H-H2O]+ 756.49116 261.2
[M+HCOO]- 818.49210 281.2
[M+CH3COO]- 832.50775 286.7
[M+Na-2H]- 794.46857 288.8
[M]+ 773.49335 287.0
[M]- 773.49445 287.0
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.