CID 72535

Grisellimycin

Structural Information

Molecular Formula
C57H96N10O12
SMILES
CCC(C)[C@H]1C(=O)N([C@@H](C(=O)N2CCC[C@H]2C(=O)N([C@@H](C(=O)NCC(=O)O[C@@H]([C@@H](C(=O)N[C@H](C(=O)N3C[C@@H](C[C@@H]3C(=O)N1)C)C(C)CC)N(C)C(=O)C4C[C@H](CN4C(=O)[C@H](C(C)C)N(C)C(=O)C)C)C)C(C)CC)C)C(C)C)C
InChI
InChI=1S/C57H96N10O12/c1-19-34(10)43-54(75)62(16)46(31(6)7)56(77)65-24-22-23-39(65)52(73)63(17)47(36(12)21-3)50(71)58-27-42(69)79-37(13)48(51(72)60-44(35(11)20-2)55(76)66-28-32(8)25-40(66)49(70)59-43)64(18)53(74)41-26-33(9)29-67(41)57(78)45(30(4)5)61(15)38(14)68/h30-37,39-41,43-48H,19-29H2,1-18H3,(H,58,71)(H,59,70)(H,60,72)/t32-,33-,34?,35?,36?,37-,39+,40-,41?,43+,44+,45+,46-,47-,48+/m1/s1
InChIKey
BVCBJSHZCAWDPE-RENOUVQNSA-N
Compound name
(4R)-1-[(2S)-2-[acetyl(methyl)amino]-3-methylbutanoyl]-N,4-dimethyl-N-[(3R,6S,9R,11R,15S,18S,19R,25R,28S)-6,15,25-tri(butan-2-yl)-4,11,19,26-tetramethyl-2,5,8,14,17,21,24,27-octaoxo-3-propan-2-yl-20-oxa-1,4,7,13,16,23,26-heptazatricyclo[26.3.0.09,13]hentriacontan-18-yl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1112.721 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1113.7283 336.1
[M+Na]+ 1135.7102 341.9
[M+NH4]+ 1130.7548 340.7
[M+K]+ 1151.6842 339.4
[M-H]- 1111.7137 336.2
[M+Na-2H]- 1133.6957 346.4
[M]+ 1112.7205 340.1
[M]- 1112.7215 340.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.