CID 15479259

Pitipeptolide c

Structural Information

Molecular Formula
C44H69N5O9
SMILES
CCCCC[C@H]1C(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)NCC(=O)O1)[C@@H](C)CC)[C@@H](C)CC)CC3=CC=CC=C3)C)C(C)C)(C)C
InChI
InChI=1S/C44H69N5O9/c1-11-14-16-23-33-44(8,9)43(56)47-35(27(4)5)40(53)48(10)32(25-30-20-17-15-18-21-30)42(55)58-37(29(7)13-3)41(54)49-24-19-22-31(49)38(51)46-36(28(6)12-2)39(52)45-26-34(50)57-33/h15,17-18,20-21,27-29,31-33,35-37H,11-14,16,19,22-26H2,1-10H3,(H,45,52)(H,46,51)(H,47,56)/t28-,29-,31-,32-,33-,35-,36-,37-/m0/s1
InChIKey
GYGCRMRQSIJOON-XXMTWPQQSA-N
Compound name
(3S,6S,9S,13S,19S,22S)-6-benzyl-3,19-bis[(2S)-butan-2-yl]-7,12,12-trimethyl-13-pentyl-9-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

811.5095 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 812.51678 277.8
[M+Na]+ 834.49872 281.3
[M-H]- 810.50222 269.7
[M+NH4]+ 829.54332 275.6
[M+K]+ 850.47266 259.5
[M+H-H2O]+ 794.50676 252.2
[M+HCOO]- 856.50770 276.6
[M+CH3COO]- 870.52335 294.2
[M+Na-2H]- 832.48417 284.2
[M]+ 811.50895 284.9
[M]- 811.51005 284.9
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.