CID 24761030

Chebi:226655

Structural Information

Molecular Formula
C46H71BrN10O13
SMILES
CCCC(=O)N[C@@H](CCC(=O)N)C(=O)N[C@H]1[C@H](OC(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](N2[C@@H](CC[C@@H](C2=O)NC(=O)[C@@H](NC1=O)CCCNC(=O)N)O)[C@H](C)CC)C)CC3=CC(=C(C=C3)OC)Br)C(C)C)C
InChI
InChI=1S/C46H71BrN10O13/c1-9-12-34(59)51-29(15-18-33(48)58)40(62)55-37-25(6)70-45(67)36(23(3)4)54-41(63)31(22-26-14-17-32(69-8)27(47)21-26)56(7)44(66)38(24(5)10-2)57-35(60)19-16-30(43(57)65)53-39(61)28(52-42(37)64)13-11-20-50-46(49)68/h14,17,21,23-25,28-31,35-38,60H,9-13,15-16,18-20,22H2,1-8H3,(H2,48,58)(H,51,59)(H,52,64)(H,53,61)(H,54,63)(H,55,62)(H3,49,50,68)/t24-,25-,28+,29+,30+,31+,35-,36+,37+,38+/m1/s1
InChIKey
XFQCUAOQRAZAJB-PDIPYSFRSA-N
Compound name
(2S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-5-[(3-bromo-4-methoxyphenyl)methyl]-2-[(2R)-butan-2-yl]-15-[3-(carbamoylamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-(butanoylamino)pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1050.4386 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1051.4459 322.5
[M+Na]+ 1073.4278 320.3
[M-H]- 1049.4313 315.3
[M+NH4]+ 1068.4724 319.3
[M+K]+ 1089.4018 304.0
[M+H-H2O]+ 1033.4359 296.5
[M+HCOO]- 1095.4368 318.9
[M+CH3COO]- 1109.4525 320.6
[M+Na-2H]- 1071.4133 340.3
[M]+ 1050.4381 334.0
[M]- 1050.4391 334.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.