CID 131847636

1393889-01-4

Structural Information

Molecular Formula
C35H49N9O9S
SMILES
C[C@H]1C(=O)N[C@H]2CC3=C(NC4=CC=CC=C34)SC[C@@H](C(=O)N5C[C@H](C[C@H]5C(=O)N1)O)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CCCCN)C)[C@H](C)O
InChI
InChI=1S/C35H49N9O9S/c1-16-28(47)40-24-13-21-20-8-4-5-9-22(20)42-34(21)54-15-25(35(53)44-14-19(46)12-26(44)32(51)38-16)41-33(52)27(18(3)45)43-29(48)17(2)37-30(49)23(39-31(24)50)10-6-7-11-36/h4-5,8-9,16-19,23-27,42,45-46H,6-7,10-15,36H2,1-3H3,(H,37,49)(H,38,51)(H,39,50)(H,40,47)(H,41,52)(H,43,48)/t16-,17-,18-,19-,23-,24-,25-,26-,27+/m0/s1
InChIKey
NEZTXJGARSCQRM-OYPRAPQASA-N
Compound name
(1S,14R,18S,20S,23S,28S,31S,34R)-28-(4-aminobutyl)-18-hydroxy-34-[(1S)-1-hydroxyethyl]-23,31-dimethyl-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8-tetraene-15,21,24,26,29,32,35-heptone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

771.3374 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 772.34468 278.0
[M+Na]+ 794.32662 283.1
[M-H]- 770.33012 262.6
[M+NH4]+ 789.37122 274.0
[M+K]+ 810.30056 264.7
[M+H-H2O]+ 754.33466 247.7
[M+HCOO]- 816.33560 274.8
[M+CH3COO]- 830.35125 277.5
[M+Na-2H]- 792.31207 264.4
[M]+ 771.33685 282.2
[M]- 771.33795 282.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.