CID 54597385

Pitipeptolide d

Structural Information

Molecular Formula
C43H63N5O9
SMILES
CC[C@H](C)[C@H]1C(=O)NCC(=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)N1)[C@@H](C)CC)CC3=CC=CC=C3)C(C)C)(C)C)CCCC#C
InChI
InChI=1S/C43H63N5O9/c1-10-13-15-22-32-43(8,9)42(55)47-34(26(4)5)39(52)45-30(24-29-19-16-14-17-20-29)41(54)57-36(28(7)12-3)40(53)48-23-18-21-31(48)37(50)46-35(27(6)11-2)38(51)44-25-33(49)56-32/h1,14,16-17,19-20,26-28,30-32,34-36H,11-13,15,18,21-25H2,2-9H3,(H,44,51)(H,45,52)(H,46,50)(H,47,55)/t27-,28-,30-,31-,32-,34-,35-,36-/m0/s1
InChIKey
JUWZHOPGNUQZRO-HTQBPSGHSA-N
Compound name
(3S,6S,9S,13S,19S,22S)-6-benzyl-3,19-bis[(2S)-butan-2-yl]-12,12-dimethyl-13-pent-4-ynyl-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

793.4626 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 794.46988 286.4
[M+Na]+ 816.45182 288.0
[M-H]- 792.45532 273.0
[M+NH4]+ 811.49642 282.3
[M+K]+ 832.42576 268.7
[M+H-H2O]+ 776.45986 261.1
[M+HCOO]- 838.46080 283.1
[M+CH3COO]- 852.47645 284.1
[M+Na-2H]- 814.43727 289.0
[M]+ 793.46205 290.1
[M]- 793.46315 290.1
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.