CID 168010248

Insulapeptolide d

Structural Information

Molecular Formula
C48H75N9O12
SMILES
CC[C@@H](C)[C@H]1C(=O)O[C@@H]2[C@@H](CN([C@@H]2C(=O)N[C@H](C(=O)N[C@H]3CC[C@H](N(C3=O)[C@H](C(=O)N([C@H](C(=O)N1)CC4=CC=C(C=C4)OC)C)[C@@H](C)CC)O)CC(C)C)C(=O)[C@H](CCCNC(=O)N)NC(=O)C)C
InChI
InChI=1S/C48H75N9O12/c1-11-26(5)37-47(66)69-40-28(7)24-56(44(63)32(51-29(8)58)14-13-21-50-48(49)67)39(40)43(62)53-34(22-25(3)4)41(60)52-33-19-20-36(59)57(45(33)64)38(27(6)12-2)46(65)55(9)35(42(61)54-37)23-30-15-17-31(68-10)18-16-30/h15-18,25-28,32-40,59H,11-14,19-24H2,1-10H3,(H,51,58)(H,52,60)(H,53,62)(H,54,61)(H3,49,50,67)/t26-,27+,28-,32+,33+,34+,35+,36-,37+,38+,39+,40-/m1/s1
InChIKey
CHDGJSXGBVKFIF-LMGIIRSZSA-N
Compound name
N-[(2S)-1-[(1S,4S,7S,10R,11R,14S,17S,20S,22R)-14-[(2R)-butan-2-yl]-20-[(2S)-butan-2-yl]-22-hydroxy-17-[(4-methoxyphenyl)methyl]-10,18-dimethyl-4-(2-methylpropyl)-3,6,13,16,19,25-hexaoxo-12-oxa-2,5,8,15,18,21-hexazatricyclo[19.3.1.07,11]pentacosan-8-yl]-5-(carbamoylamino)-1-oxopentan-2-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

969.5535 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 970.56078 314.5
[M+Na]+ 992.54272 313.9
[M-H]- 968.54622 306.2
[M+NH4]+ 987.58732 311.4
[M+K]+ 1008.5167 296.7
[M+H-H2O]+ 952.55076 287.2
[M+HCOO]- 1014.5517 311.4
[M+CH3COO]- 1028.5674 313.3
[M+Na-2H]- 990.52817 324.3
[M]+ 969.55295 327.8
[M]- 969.55405 327.8
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.