CID 169490884

2m7awg7txe

Structural Information

Molecular Formula
C44H51N9O11S
SMILES
CCC[C@H]1C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N1)C2=CC=CS2)CC(=O)O)CC(=O)N3CCN(CC3)C4=CC=CC=C4)CC(=O)O)CC5=CNC6=CC=CC=C65
InChI
InChI=1S/C44H51N9O11S/c1-2-9-29-39(59)47-30(20-25-24-45-28-13-7-6-12-27(25)28)40(60)49-32(22-36(55)56)42(62)48-31(21-35(54)53-17-15-52(16-18-53)26-10-4-3-5-11-26)41(61)50-33(23-37(57)58)43(63)51-38(44(64)46-29)34-14-8-19-65-34/h3-8,10-14,19,24,29-33,38,45H,2,9,15-18,20-23H2,1H3,(H,46,64)(H,47,59)(H,48,62)(H,49,60)(H,50,61)(H,51,63)(H,55,56)(H,57,58)/t29-,30+,31-,32+,33-,38+/m0/s1
InChIKey
MSMXAKYXGPNSSZ-IAUDDINGSA-N
Compound name
2-[(2R,5S,8S,11S,14S,17R)-8-(carboxymethyl)-17-(1H-indol-3-ylmethyl)-3,6,9,12,15,18-hexaoxo-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-14-propyl-11-thiophen-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

104
References

0
Patents

913.3429 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 914.35018 263.3
[M+Na]+ 936.33212 269.9
[M-H]- 912.33562 252.3
[M+NH4]+ 931.37672 261.4
[M+K]+ 952.30606 250.9
[M+H-H2O]+ 896.34016 233.4
[M+HCOO]- 958.34110 262.4
[M+CH3COO]- 972.35675 265.3
[M+Na-2H]- 934.31757 255.0
[M]+ 913.34235 277.5
[M]- 913.34345 277.5
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.