CID 53467423

Minutissamide d

Structural Information

Molecular Formula
C55H91N13O16
SMILES
CCC(CCCCCCCCC[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(=C/C)/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)O)C)CC(=O)N)CC(=O)N)C(C)C)O)O
InChI
InChI=1S/C55H91N13O16/c1-10-32(70)22-19-17-15-13-14-16-18-21-29(6)43-45(74)53(82)64-42(28(4)5)52(81)61-34(12-3)48(77)63-36(26-40(57)72)50(79)60-33(11-2)47(76)62-35(25-39(56)71)49(78)59-30(7)46(75)66-44(31(8)69)55(84)67(9)38(27-41(58)73)54(83)68-24-20-23-37(68)51(80)65-43/h11-12,28-32,35-38,42-45,69-70,74H,10,13-27H2,1-9H3,(H2,56,71)(H2,57,72)(H2,58,73)(H,59,78)(H,60,79)(H,61,81)(H,62,76)(H,63,77)(H,64,82)(H,65,80)(H,66,75)/b33-11+,34-12+/t29-,30+,31+,32?,35-,36-,37-,38-,42-,43+,44-,45+/m0/s1
InChIKey
QBOXPOZQNMGPJN-MVNQSCNZSA-N
Compound name
2-[(3S,6S,9R,12S,15E,18S,21E,24S,27R,28R,31S)-3,18-bis(2-amino-2-oxoethyl)-15,21-di(ethylidene)-27-hydroxy-6-[(1R)-1-hydroxyethyl]-28-[(2S)-12-hydroxytetradecan-2-yl]-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]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1189.6707 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1190.6780 325.8
[M+Na]+ 1212.6599 321.4
[M-H]- 1188.6634 313.1
[M+NH4]+ 1207.7045 318.7
[M+K]+ 1228.6339 301.7
[M+H-H2O]+ 1172.6680 292.0
[M+HCOO]- 1234.6689 318.2
[M+CH3COO]- 1248.6846 319.7
[M+Na-2H]- 1210.6454 327.5
[M]+ 1189.6702 321.7
[M]- 1189.6712 321.7
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.