CID 168010374

Insulapeptolide c

Structural Information

Molecular Formula
C47H73N9O12
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)OC)C
InChI
InChI=1S/C47H73N9O12/c1-11-26(6)37-45(64)54(9)34(22-29-14-16-30(67-10)17-15-29)41(60)53-36(25(4)5)46(65)68-39-27(7)23-55(43(62)31(50-28(8)57)13-12-20-49-47(48)66)38(39)42(61)52-33(21-24(2)3)40(59)51-32-18-19-35(58)56(37)44(32)63/h14-17,24-27,31-39,58H,11-13,18-23H2,1-10H3,(H,50,57)(H,51,59)(H,52,61)(H,53,60)(H3,48,49,66)/t26-,27+,31-,32-,33-,34-,35+,36-,37-,38-,39+/m0/s1
InChIKey
UURVSKVCKDFFAS-CTCGOBHXSA-N
Compound name
N-[(2S)-1-[(1S,4S,7S,10R,11R,14S,17S,20S,22R)-20-[(2S)-butan-2-yl]-22-hydroxy-17-[(4-methoxyphenyl)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

955.53784 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 956.54512 311.8
[M+Na]+ 978.52706 311.3
[M-H]- 954.53056 303.6
[M+NH4]+ 973.57166 308.8
[M+K]+ 994.50100 294.2
[M+H-H2O]+ 938.53510 284.7
[M+HCOO]- 1000.5360 308.8
[M+CH3COO]- 1014.5517 310.8
[M+Na-2H]- 976.51251 321.5
[M]+ 955.53729 325.2
[M]- 955.53839 325.2
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.