CID 72193954

Puwainaphycin d

Structural Information

Molecular Formula
C57H97ClN12O15
SMILES
CCC(CCCCCCCCC[C@H](C)[C@@H]1[C@H](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)NCC(=O)N[C@H](C(=O)N([C@H](C(=O)N2CCC[C@H]2C(=O)N1)CC(=O)N)C)[C@H](C)OC)CCC(=O)N)C(C)C)[C@H](C)O)C(C)C)O)Cl
InChI
InChI=1S/C57H97ClN12O15/c1-12-35(58)23-20-18-16-14-15-17-19-22-32(7)45-48(75)55(82)66-44(31(5)6)52(79)62-36(13-2)50(77)68-46(33(8)71)54(81)65-43(30(3)4)53(80)63-37(25-26-40(59)72)49(76)61-29-42(74)64-47(34(9)85-11)57(84)69(10)39(28-41(60)73)56(83)70-27-21-24-38(70)51(78)67-45/h13,30-35,37-39,43-48,71,75H,12,14-29H2,1-11H3,(H2,59,72)(H2,60,73)(H,61,76)(H,62,79)(H,63,80)(H,64,74)(H,65,81)(H,66,82)(H,67,78)(H,68,77)/b36-13+/t32-,33-,34-,35?,37-,38-,39-,43-,44-,45+,46-,47-,48+/m0/s1
InChIKey
QEQPUTKQRURHAG-RMKUKBDQSA-N
Compound name
3-[(3S,6S,12S,15S,18S,21E,24S,27R,28R,31S)-3-(2-amino-2-oxoethyl)-28-[(2S)-12-chlorotetradecan-2-yl]-21-ethylidene-27-hydroxy-18-[(1S)-1-hydroxyethyl]-6-[(1S)-1-methoxyethyl]-4-methyl-2,5,8,11,14,17,20,23,26,30-decaoxo-15,24-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,29-decazabicyclo[29.3.0]tetratriacontan-12-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

1224.6885 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1225.6958 320.3
[M+Na]+ 1247.6777 317.2
[M-H]- 1223.6812 308.4
[M+NH4]+ 1242.7223 314.0
[M+K]+ 1263.6517 294.9
[M+H-H2O]+ 1207.6858 286.6
[M+HCOO]- 1269.6867 313.6
[M+CH3COO]- 1283.7024 315.3
[M+Na-2H]- 1245.6632 322.5
[M]+ 1224.6880 319.7
[M]- 1224.6890 319.7
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