CID 53467209

Minutissamide b

Structural Information

Molecular Formula
C51H82ClN13O15
SMILES
C/C=C/1\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)N[C@@H]([C@H](C(=O)N[C@H](C(=O)N/C(=C/C)/C(=O)N[C@H](C(=O)N1)CC(=O)N)C(C)C)O)[C@@H](C)CCCCCCCCCl)CC(=O)N)C)[C@@H](C)O)C)CC(=O)N
InChI
InChI=1S/C51H82ClN13O15/c1-9-29-43(72)59-31(22-35(53)67)45(74)56-27(6)42(71)63-40(28(7)66)51(80)64(8)34(24-37(55)69)50(79)65-21-17-19-33(65)47(76)62-39(26(5)18-15-13-11-12-14-16-20-52)41(70)49(78)61-38(25(3)4)48(77)58-30(10-2)44(73)60-32(23-36(54)68)46(75)57-29/h9-10,25-28,31-34,38-41,66,70H,11-24H2,1-8H3,(H2,53,67)(H2,54,68)(H2,55,69)(H,56,74)(H,57,75)(H,58,77)(H,59,72)(H,60,73)(H,61,78)(H,62,76)(H,63,71)/b29-9+,30-10+/t26-,27+,28+,31-,32-,33-,34-,38-,39+,40-,41+/m0/s1
InChIKey
BVPWTFZHTABZAH-IXKBYUEASA-N
Compound name
2-[(3S,6S,9R,12S,15E,18S,21E,24S,27R,28R,31S)-3,18-bis(2-amino-2-oxoethyl)-28-[(2S)-10-chlorodecan-2-yl]-15,21-di(ethylidene)-27-hydroxy-6-[(1R)-1-hydroxyethyl]-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

1151.5742 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1152.5815 305.3
[M+Na]+ 1174.5634 301.9
[M-H]- 1150.5669 292.0
[M+NH4]+ 1169.6080 298.6
[M+K]+ 1190.5374 282.1
[M+H-H2O]+ 1134.5715 272.5
[M+HCOO]- 1196.5724 298.6
[M+CH3COO]- 1210.5881 300.6
[M+Na-2H]- 1172.5489 307.3
[M]+ 1151.5737 301.7
[M]- 1151.5747 301.7
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.