CID 71461884

Minutissamide f

Structural Information

Molecular Formula
C55H93ClN12O16
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)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)Cl
InChI
InChI=1S/C55H93ClN12O16/c1-12-33(56)21-18-16-14-15-17-20-28(5)41-45(73)53(81)62-40(27(3)4)50(78)60-34(13-2)47(75)64-43(31(8)70)52(80)65-42(30(7)69)51(79)61-35(23-24-38(57)71)48(76)59-29(6)46(74)66-44(32(9)84-11)55(83)67(10)37(26-39(58)72)54(82)68-25-19-22-36(68)49(77)63-41/h13,27-33,35-37,40-45,69-70,73H,12,14-26H2,1-11H3,(H2,57,71)(H2,58,72)(H,59,76)(H,60,78)(H,61,79)(H,62,81)(H,63,77)(H,64,75)(H,65,80)(H,66,74)/b34-13+/t28-,29+,30+,31+,32+,33?,35-,36-,37-,40-,41+,42-,43-,44-,45+/m0/s1
InChIKey
QDBDOUAQHHPCNC-SOYRVYTOSA-N
Compound name
3-[(3S,6S,9R,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]-4,9-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

1212.6521 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1213.6594 316.1
[M+Na]+ 1235.6413 312.8
[M-H]- 1211.6448 304.6
[M+NH4]+ 1230.6859 309.8
[M+K]+ 1251.6153 291.2
[M+H-H2O]+ 1195.6494 283.1
[M+HCOO]- 1257.6503 309.5
[M+CH3COO]- 1271.6660 311.3
[M+Na-2H]- 1233.6268 318.6
[M]+ 1212.6516 314.3
[M]- 1212.6526 314.3
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.