CID 155802160

Dtxsid201046267

Structural Information

Molecular Formula
C48H74N8O12
SMILES
CCCC(=O)N[C@@H](CCC(=O)N)C(=O)N1CC(C2C1C(=O)NC(C(=O)NC3CCC(N(C3=O)[C@@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)O2)[C@@H](C)CC)CC4=CC=C(C=C4)O)C)[C@@H](C)CC)O)CC(C)C)C
InChI
InChI=1S/C48H74N8O12/c1-10-13-36(59)50-31(18-20-35(49)58)45(64)55-24-28(8)41-40(55)44(63)52-33(22-25(4)5)42(61)51-32-19-21-37(60)56(46(32)65)39(27(7)12-3)47(66)54(9)34(23-29-14-16-30(57)17-15-29)43(62)53-38(26(6)11-2)48(67)68-41/h14-17,25-28,31-34,37-41,57,60H,10-13,18-24H2,1-9H3,(H2,49,58)(H,50,59)(H,51,61)(H,52,63)(H,53,62)/t26-,27-,28?,31-,32?,33?,34-,37?,38-,39+,40?,41?/m0/s1
InChIKey
KKMAWFNZQASNQS-QZQHOODISA-N
Compound name
(4S)-5-[(14S,17S,20R)-14,20-bis[(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]-4-(butanoylamino)-5-oxopentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

954.5426 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 955.54988 309.7
[M+Na]+ 977.53182 309.6
[M-H]- 953.53532 301.6
[M+NH4]+ 972.57642 306.8
[M+K]+ 993.50576 291.6
[M+H-H2O]+ 937.53986 282.7
[M+HCOO]- 999.54080 306.8
[M+CH3COO]- 1013.5565 309.0
[M+Na-2H]- 975.51727 317.9
[M]+ 954.54205 322.4
[M]- 954.54315 322.4
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.