CID 146683704

Puwainaphycin f

Structural Information

Molecular Formula
C53H87N13O15
SMILES
CCCCCCCCCCC(C)C1C(C(=O)N[C@H](C(=O)N/C(=C/C)/C(=O)N[C@H](C(=O)N/C(=C/C)/C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N2CCC[C@H]2C(=O)N1)CC(=O)N)C)[C@H](C)O)C)CC(=O)N)CC(=O)N)C(C)C)O
InChI
InChI=1S/C53H87N13O15/c1-10-13-14-15-16-17-18-19-21-28(6)41-43(71)51(79)62-40(27(4)5)50(78)59-32(12-3)46(74)61-34(25-38(55)69)48(76)58-31(11-2)45(73)60-33(24-37(54)68)47(75)57-29(7)44(72)64-42(30(8)67)53(81)65(9)36(26-39(56)70)52(80)66-23-20-22-35(66)49(77)63-41/h11-12,27-30,33-36,40-43,67,71H,10,13-26H2,1-9H3,(H2,54,68)(H2,55,69)(H2,56,70)(H,57,75)(H,58,76)(H,59,78)(H,60,73)(H,61,74)(H,62,79)(H,63,77)(H,64,72)/b31-11+,32-12+/t28?,29-,30-,33-,34-,35-,36-,40-,41?,42+,43?/m0/s1
InChIKey
OGEPEQGQPSWALS-BMIHFYDPSA-N
Compound name
2-[(3S,6R,9S,12S,15E,18S,21E,24S,31S)-3,18-bis(2-amino-2-oxoethyl)-28-dodecan-2-yl-15,21-di(ethylidene)-27-hydroxy-6-[(1S)-1-hydroxyethyl]-4,9-dimethyl-2,5,8,11,14,17,20,23,26,30-decaoxo-24-propan-2-yl-1,4,7,10,13,16,19,22,25,29-decazabicyclo[29.3.0]tetratriacontan-12-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

1145.6444 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1146.6517 321.4
[M+Na]+ 1168.6336 317.6
[M-H]- 1144.6371 307.8
[M+NH4]+ 1163.6782 314.4
[M+K]+ 1184.6076 297.5
[M+H-H2O]+ 1128.6417 287.8
[M+HCOO]- 1190.6426 314.0
[M+CH3COO]- 1204.6583 315.6
[M+Na-2H]- 1166.6191 321.9
[M]+ 1145.6439 317.6
[M]- 1145.6449 317.6
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.