CID 54597439

Pitipeptolide f

Structural Information

Molecular Formula
C43H63N5O9
SMILES
CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)O[C@H](C(C(=O)N[C@H](C(=O)N([C@H](C(=O)O1)CC3=CC=CC=C3)C)C(C)C)(C)C)CCCC#C)C(C)C
InChI
InChI=1S/C43H63N5O9/c1-11-13-15-22-32-43(8,9)42(55)46-35(27(5)6)39(52)47(10)31(24-29-19-16-14-17-20-29)41(54)57-36(28(7)12-2)40(53)48-23-18-21-30(48)37(50)45-34(26(3)4)38(51)44-25-33(49)56-32/h1,14,16-17,19-20,26-28,30-32,34-36H,12-13,15,18,21-25H2,2-10H3,(H,44,51)(H,45,50)(H,46,55)/t28-,30-,31-,32-,34-,35-,36-/m0/s1
InChIKey
MUYCJKBADGRSPP-NSYLWNNOSA-N
Compound name
(3S,6S,9S,13S,19S,22S)-6-benzyl-3-[(2S)-butan-2-yl]-7,12,12-trimethyl-13-pent-4-ynyl-9,19-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

793.4626 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 794.46988 286.8
[M+Na]+ 816.45182 288.8
[M-H]- 792.45532 273.9
[M+NH4]+ 811.49642 283.0
[M+K]+ 832.42576 268.6
[M+H-H2O]+ 776.45986 262.0
[M+HCOO]- 838.46080 283.8
[M+CH3COO]- 852.47645 286.7
[M+Na-2H]- 814.43727 289.8
[M]+ 793.46205 291.1
[M]- 793.46315 291.1
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.