CID 168010269

Insulapeptolide a

Structural Information

Molecular Formula
C46H71N9O12
SMILES
CC[C@H](C)[C@H]1C(=O)N([C@H](C(=O)N[C@H](C(=O)O[C@@H]2[C@@H](CN([C@@H]2C(=O)N[C@H](C(=O)N[C@H]3CC[C@H](N1C3=O)O)CC(C)C)C(=O)[C@H](CCCNC(=O)N)NC(=O)C)C)C(C)C)CC4=CC=C(C=C4)O)C
InChI
InChI=1S/C46H71N9O12/c1-10-25(6)36-44(64)53(9)33(21-28-13-15-29(57)16-14-28)40(60)52-35(24(4)5)45(65)67-38-26(7)22-54(42(62)30(49-27(8)56)12-11-19-48-46(47)66)37(38)41(61)51-32(20-23(2)3)39(59)50-31-17-18-34(58)55(36)43(31)63/h13-16,23-26,30-38,57-58H,10-12,17-22H2,1-9H3,(H,49,56)(H,50,59)(H,51,61)(H,52,60)(H3,47,48,66)/t25-,26+,30-,31-,32-,33-,34+,35-,36-,37-,38+/m0/s1
InChIKey
FDLDCKDOWJJMPR-DELOUUOYSA-N
Compound name
N-[(2S)-1-[(1S,4S,7S,10R,11R,14S,17S,20S,22R)-20-[(2S)-butan-2-yl]-22-hydroxy-17-[(4-hydroxyphenyl)methyl]-10,18-dimethyl-4-(2-methylpropyl)-3,6,13,16,19,25-hexaoxo-14-propan-2-yl-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

941.5222 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 942.52948 308.2
[M+Na]+ 964.51142 307.4
[M-H]- 940.51492 299.7
[M+NH4]+ 959.55602 305.1
[M+K]+ 980.48536 291.2
[M+H-H2O]+ 924.51946 281.0
[M+HCOO]- 986.52040 305.1
[M+CH3COO]- 1000.5361 307.2
[M+Na-2H]- 962.49687 317.9
[M]+ 941.52165 321.2
[M]- 941.52275 321.2
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.