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

6
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

patents stripe