CID 71458332

Minutissamide j

Structural Information

Molecular Formula
C54H91ClN12O16
SMILES
CCC(CCCCCCC[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@@H](C)O)[C@@H](C)O)C(C)C)O)Cl
InChI
InChI=1S/C54H91ClN12O16/c1-11-32(55)20-17-15-13-14-16-19-28(5)41-45(73)52(80)62-40(27(3)4)49(77)59-33(12-2)47(75)64-43(30(7)69)51(79)65-42(29(6)68)50(78)60-34(22-23-37(56)70)46(74)58-26-39(72)61-44(31(8)83-10)54(82)66(9)36(25-38(57)71)53(81)67-24-18-21-35(67)48(76)63-41/h12,27-32,34-36,40-45,68-69,73H,11,13-26H2,1-10H3,(H2,56,70)(H2,57,71)(H,58,74)(H,59,77)(H,60,78)(H,61,72)(H,62,80)(H,63,76)(H,64,75)(H,65,79)/b33-12+/t28-,29+,30+,31+,32?,34-,35-,36-,40-,41+,42-,43-,44-,45+/m0/s1
InChIKey
NIDDARZGUNVVRQ-ORFYYFLYSA-N
Compound name
3-[(3S,6S,12S,15S,18S,21E,24S,27R,28R,31S)-3-(2-amino-2-oxoethyl)-28-[(2S)-10-chlorododecan-2-yl]-21-ethylidene-27-hydroxy-15,18-bis[(1R)-1-hydroxyethyl]-6-[(1R)-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

1
References

0
Patents

1198.6365 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1199.6438 312.1
[M+Na]+ 1221.6257 308.5
[M-H]- 1197.6292 300.2
[M+NH4]+ 1216.6703 305.6
[M+K]+ 1237.5997 287.3
[M+H-H2O]+ 1181.6338 278.7
[M+HCOO]- 1243.6347 305.4
[M+CH3COO]- 1257.6504 307.2
[M+Na-2H]- 1219.6112 314.1
[M]+ 1198.6360 309.9
[M]- 1198.6370 309.9
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.