CID 16132097

Brn 5178714

Structural Information

Molecular Formula
C76H104N18O22S2
SMILES
CC1C(=O)NC2CC3=C(NC4=CC=CC=C34)SCC(C(=O)N5CC(CC5C(=O)N1)O)NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CC(C)(CNC(=O)CCCCC(=O)NCC(C)(CC6C(=O)NC(C(=O)NC(C(=O)NC7CSC8=C(CC(C(=O)N6)NC(=O)C(NC(=O)C9CC(CN9C7=O)O)C)C1=CC=CC=C1N8)C(C)O)C)O)O)C)C(C)O
InChI
InChI=1S/C76H104N18O22S2/c1-33-59(101)83-47-23-43-41-15-9-11-17-45(41)89-71(43)117-29-51(73(113)93-27-39(97)21-53(93)67(109)81-33)87-69(111)57(37(5)95)91-61(103)35(3)79-65(107)49(85-63(47)105)25-75(7,115)31-77-55(99)19-13-14-20-56(100)78-32-76(8,116)26-50-66(108)80-36(4)62(104)92-58(38(6)96)70(112)88-52-30-118-72-44(42-16-10-12-18-46(42)90-72)24-48(64(106)86-50)84-60(102)34(2)82-68(110)54-22-40(98)28-94(54)74(52)114/h9-12,15-18,33-40,47-54,57-58,89-90,95-98,115-116H,13-14,19-32H2,1-8H3,(H,77,99)(H,78,100)(H,79,107)(H,80,108)(H,81,109)(H,82,110)(H,83,101)(H,84,102)(H,85,105)(H,86,106)(H,87,111)(H,88,112)(H,91,103)(H,92,104)
InChIKey
YIVJOPPQPWFWRW-UHFFFAOYSA-N
Compound name
N,N'-bis[2-hydroxy-3-[18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-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-tetraen-28-yl]-2-methylpropyl]hexanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1684.7014 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1685.7087 387.6
[M+Na]+ 1707.6906 397.0
[M+NH4]+ 1702.7352 393.8
[M+K]+ 1723.6646 392.0
[M-H]- 1683.6941 392.5
[M+Na-2H]- 1705.6761 392.2
[M]+ 1684.7009 394.1
[M]- 1684.7019 394.1
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.