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 317.1
[M+Na]+ 1707.6906 325.7
[M-H]- 1683.6941 307.2
[M+NH4]+ 1702.7352 314.9
[M+K]+ 1723.6646 304.3
[M+H-H2O]+ 1667.6987 291.0
[M+HCOO]- 1729.6996 314.2
[M+CH3COO]- 1743.7153 314.9
[M+Na-2H]- 1705.6761 307.7
[M]+ 1684.7009 321.6
[M]- 1684.7019 321.6
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.