CID 139589990

Tiahuramide b

Structural Information

Molecular Formula
C41H62N4O8
SMILES
CC[C@H](C)[C@H]1C(=O)O[C@@H]([C@@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)O[C@H](C(=O)N2CCC[C@H]2C(=O)N1C)CC3=CC=CC=C3)C(C)C)C)C(C)C)C)CCCC=C
InChI
InChI=1S/C41H62N4O8/c1-11-13-15-22-31-28(8)36(46)42-33(25(3)4)39(49)43(9)34(26(5)6)40(50)53-32(24-29-19-16-14-17-20-29)38(48)45-23-18-21-30(45)37(47)44(10)35(27(7)12-2)41(51)52-31/h11,14,16-17,19-20,25-28,30-35H,1,12-13,15,18,21-24H2,2-10H3,(H,42,46)/t27-,28-,30-,31+,32-,33-,34-,35-/m0/s1
InChIKey
STWXMGWZPNZIOX-YYUBPKKPSA-N
Compound name
(3S,6S,9S,12S,13R,16S,19S)-3-benzyl-16-[(2S)-butan-2-yl]-7,12,17-trimethyl-13-pent-4-enyl-6,9-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

1
References

0
Patents

738.4568 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 739.46408 277.5
[M+Na]+ 761.44602 278.4
[M-H]- 737.44952 279.0
[M+NH4]+ 756.49062 266.1
[M+K]+ 777.41996 275.4
[M+H-H2O]+ 721.45406 273.4
[M+HCOO]- 783.45500 272.5
[M+CH3COO]- 797.47065 287.9
[M+Na-2H]- 759.43147 257.2
[M]+ 738.45625 275.0
[M]- 738.45735 275.0
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.