CID 71449333

Minutissamide g

Structural Information

Molecular Formula
C59H102N12O17
SMILES
CCCC(CCCCCCCCCC[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)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)OC)C)CCC(=O)N)[C@@H](C)O)[C@@H](C)O)C(C)C)O)O
InChI
InChI=1S/C59H102N12O17/c1-12-23-37(74)25-21-19-17-15-14-16-18-20-24-32(5)45-49(77)57(85)65-44(31(3)4)54(82)63-38(13-2)51(79)67-47(35(8)73)56(84)68-46(34(7)72)55(83)64-39(27-28-42(60)75)52(80)62-33(6)50(78)69-48(36(9)88-11)59(87)70(10)41(30-43(61)76)58(86)71-29-22-26-40(71)53(81)66-45/h13,31-37,39-41,44-49,72-74,77H,12,14-30H2,1-11H3,(H2,60,75)(H2,61,76)(H,62,80)(H,63,82)(H,64,83)(H,65,85)(H,66,81)(H,67,79)(H,68,84)(H,69,78)/b38-13+/t32-,33+,34+,35+,36+,37?,39-,40-,41-,44-,45+,46-,47-,48-,49+/m0/s1
InChIKey
DJGAMFBGLLUORT-BVKVIBLSSA-N
Compound name
3-[(3S,6S,9R,12S,15S,18S,21E,24S,27R,28R,31S)-3-(2-amino-2-oxoethyl)-21-ethylidene-27-hydroxy-15,18-bis[(1R)-1-hydroxyethyl]-28-[(2S)-13-hydroxyhexadecan-2-yl]-6-[(1R)-1-methoxyethyl]-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]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1250.7485 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1251.755776 335.4
[M+Na]+ 1273.737718 331.4
[M-H]- 1249.741224 323.8
[M+NH4]+ 1268.782323 328.6
[M+K]+ 1289.711658 310.0
[M+H-H2O]+ 1233.745760 301.7
[M+HCOO]- 1295.746701 327.9
[M+CH3COO]- 1309.762351 329.2
[M+Na-2H]- 1271.723166 337.0
[M]+ 1250.74795142 331.7
[M]- 1250.74904858 331.7
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

No patent data available for this compound.