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 325.3
[M+Na]+ 1135.7102 325.4
[M-H]- 1111.7137 321.1
[M+NH4]+ 1130.7548 323.2
[M+K]+ 1151.6842 307.7
[M+H-H2O]+ 1095.7183 296.7
[M+HCOO]- 1157.7192 322.7
[M+CH3COO]- 1171.7349 324.1
[M+Na-2H]- 1133.6957 329.3
[M]+ 1112.7205 341.0
[M]- 1112.7215 341.0
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

patents stripe