CID 15546250

Antanapeptin a

Structural Information

Molecular Formula
C41H60N4O8
SMILES
CCC(C)[C@H]1C(=O)OC(C(C(=O)N[C@H](C(=O)N([C@H](C(=O)O[C@H](C(=O)N2CCC[C@H]2C(=O)N1C)C(C)C)CC3=CC=CC=C3)C)C(C)C)C)CCCC#C
InChI
InChI=1S/C41H60N4O8/c1-11-13-15-22-32-28(8)36(46)42-33(25(3)4)38(48)43(9)31(24-29-19-16-14-17-20-29)40(50)53-35(26(5)6)39(49)45-23-18-21-30(45)37(47)44(10)34(27(7)12-2)41(51)52-32/h1,14,16-17,19-20,25-28,30-35H,12-13,15,18,21-24H2,2-10H3,(H,42,46)/t27?,28?,30-,31-,32?,33-,34-,35-/m0/s1
InChIKey
HEWGADDUUGVTPF-CVZHIFNESA-N
Compound name
(3S,6S,9S,16S,19S)-6-benzyl-16-butan-2-yl-7,12,17-trimethyl-13-pent-4-ynyl-3,9-di(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

736.4411 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 737.44838 262.3
[M+Na]+ 759.43032 265.6
[M-H]- 735.43382 260.4
[M+NH4]+ 754.47492 251.2
[M+K]+ 775.40426 260.2
[M+H-H2O]+ 719.43836 251.4
[M+HCOO]- 781.43930 254.0
[M+CH3COO]- 795.45495 283.7
[M+Na-2H]- 757.41577 243.0
[M]+ 736.44055 254.1
[M]- 736.44165 254.1
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.