CID 168010331

Insulapeptolide b

Structural Information

Molecular Formula
C47H73N9O12
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)O)C)[C@@H](C)CC)O)CC(C)C)C(=O)[C@H](CCCNC(=O)N)NC(=O)C)C
InChI
InChI=1S/C47H73N9O12/c1-10-25(5)36-46(66)68-39-27(7)23-55(43(63)31(50-28(8)57)13-12-20-49-47(48)67)38(39)42(62)52-33(21-24(3)4)40(60)51-32-18-19-35(59)56(44(32)64)37(26(6)11-2)45(65)54(9)34(41(61)53-36)22-29-14-16-30(58)17-15-29/h14-17,24-27,31-39,58-59H,10-13,18-23H2,1-9H3,(H,50,57)(H,51,60)(H,52,62)(H,53,61)(H3,48,49,67)/t25-,26+,27-,31+,32+,33+,34+,35-,36+,37+,38+,39-/m1/s1
InChIKey
NXSMTDUTDMMFAU-HSZWYVOHSA-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-hydroxyphenyl)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

955.53784 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 956.54512 310.8
[M+Na]+ 978.52706 310.1
[M-H]- 954.53056 302.4
[M+NH4]+ 973.57166 307.7
[M+K]+ 994.50100 293.7
[M+H-H2O]+ 938.53510 283.5
[M+HCOO]- 1000.5360 307.7
[M+CH3COO]- 1014.5517 309.8
[M+Na-2H]- 976.51251 320.6
[M]+ 955.53729 323.8
[M]- 955.53839 323.8
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.