CID 14769213

Puwainaphycin c

Structural Information

Molecular Formula
C56H95ClN12O16
SMILES
CCC(CCCCCCCCCC(C)C1C(C(=O)NC(C(=O)N/C(=C/C)/C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N(C(C(=O)N2CCCC2C(=O)N1)CC(=O)N)C)C(C)OC)CCC(=O)N)C(C)O)C(C)O)C(C)C)O)Cl
InChI
InChI=1S/C56H95ClN12O16/c1-11-34(57)22-19-17-15-13-14-16-18-21-30(5)43-47(75)54(82)64-42(29(3)4)51(79)61-35(12-2)49(77)66-45(32(7)71)53(81)67-44(31(6)70)52(80)62-36(24-25-39(58)72)48(76)60-28-41(74)63-46(33(8)85-10)56(84)68(9)38(27-40(59)73)55(83)69-26-20-23-37(69)50(78)65-43/h12,29-34,36-38,42-47,70-71,75H,11,13-28H2,1-10H3,(H2,58,72)(H2,59,73)(H,60,76)(H,61,79)(H,62,80)(H,63,74)(H,64,82)(H,65,78)(H,66,77)(H,67,81)/b35-12+
InChIKey
LLZGZWBVBWCMRA-RHQFVSDJSA-N
Compound name
3-[(21E)-3-(2-amino-2-oxoethyl)-28-(12-chlorotetradecan-2-yl)-21-ethylidene-27-hydroxy-15,18-bis(1-hydroxyethyl)-6-(1-methoxyethyl)-4-methyl-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]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1226.6677 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1227.6750 316.8
[M+Na]+ 1249.6569 313.2
[M-H]- 1225.6604 305.0
[M+NH4]+ 1244.7015 310.3
[M+K]+ 1265.6309 291.9
[M+H-H2O]+ 1209.6650 283.3
[M+HCOO]- 1271.6659 310.0
[M+CH3COO]- 1285.6816 311.7
[M+Na-2H]- 1247.6424 319.0
[M]+ 1226.6672 314.6
[M]- 1226.6682 314.6
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.