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]+ 914.350176 263.3
[M+Na]+ 936.332118 269.9
[M-H]- 912.335624 252.3
[M+NH4]+ 931.376723 261.4
[M+K]+ 952.306058 250.9
[M+H-H2O]+ 896.340160 233.4
[M+HCOO]- 958.341101 262.4
[M+CH3COO]- 972.356751 265.3
[M+Na-2H]- 934.317566 255.0
[M]+ 913.34235142 277.5
[M]- 913.34344858 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.